NP-MRD: Showing NP-Card for delbonine (NP0029027)

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Record Information

Version

2.0

Created at

2021-06-19 20:45:21 UTC

Updated at

2021-06-29 23:56:09 UTC

NP-MRD ID

NP0029027

Secondary Accession Numbers

None

Natural Product Identification

Common Name

delbonine

Provided By

JEOL Database JEOL Logo

Description

delbonine is found in Consolida orientalis, Consolida orientalis (GAY) SCHROD. , Delphinium nuttallianum, Delphinium stapeliosum, Delphinium tatsienense and Delphinium yunnanense. delbonine was first documented in 2000 (Shrestha, P. M., et al.). Based on a literature review very few articles have been published on (1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-9,16-dihydroxy-6,8,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-4-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122453D          

 79 84  0  0  0  0            999 V2000
   -2.1308    2.1894   -3.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3253    1.7868   -2.1291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4269    0.6531   -2.4028 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.7027    1.0437   -3.2817 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8145   -0.0501   -3.4266 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1288    0.5877   -3.9617 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8888    1.2233   -5.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780    1.7768   -5.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062   -1.1418   -4.4394 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0870   -1.7844   -4.1000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0130   -2.2486   -2.6501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3764   -2.4462   -2.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988   -1.3670   -1.5437 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9026   -2.2623   -0.2549 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3972   -2.9244    0.2752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4506   -2.6432    1.7743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1638   -1.3004    2.0539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7480   -1.3293    3.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0316   -1.9426    3.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543   -0.0551    2.0161 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0781   -0.1618    1.2233 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0329    0.7039    1.9155 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618    0.2544    3.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5344   -1.6289    1.0266 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0279   -2.5950    2.1231 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2666   -2.1616    3.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955   -3.0741    4.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790   -2.4470    5.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605   -4.2356    4.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0092    0.5564   -0.1864 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7492    1.9522    0.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417    0.4105   -1.0014 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5237    0.0420   -0.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3555    1.1544    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0379   -0.7142   -2.0324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0492   -0.0733   -1.1571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4965    2.6214   -4.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755    2.9445   -3.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6638    1.3304   -3.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806    2.6596   -1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513    1.5051   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147    1.2710   -4.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1436    1.9800   -2.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5300    1.3398   -3.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941   -0.1887   -4.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8188    0.9916   -5.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8299    2.2469   -6.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893    2.5392   -5.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838   -1.9163   -4.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332   -0.7294   -5.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827   -2.6457   -4.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368   -1.1020   -4.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818   -3.2406   -2.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8077   -1.5823   -2.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -3.0822   -0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204   -2.5764   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406   -4.0062    0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556   -3.4609    2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9767   -1.1455    1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7419   -1.3666    2.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800   -1.9472    4.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9904   -2.9751    3.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0435    0.2463    3.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8507    0.7887    1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699    1.0293    3.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458    0.1345    3.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388   -0.6566    2.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251   -1.6979    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050   -3.5744    1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182   -2.1322    5.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398   -3.1792    6.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5031   -1.5946    5.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029    2.1677    0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5484    1.3696   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7949    1.9491    0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8121    1.5435   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1520    0.8113    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8413   -1.4592   -2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748   -0.3049   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  0  0  0  0
 10  9  1  0  0  0  0
 21 20  1  0  0  0  0
  9  5  1  0  0  0  0
 16 17  1  0  0  0  0
 24 21  1  0  0  0  0
 25 26  1  0  0  0  0
 17 20  1  0  0  0  0
 30 21  1  0  0  0  0
 17 18  1  0  0  0  0
 14 24  1  0  0  0  0
 11 12  1  0  0  0  0
 35 13  1  0  0  0  0
 13 36  1  0  0  0  0
 35 32  1  0  0  0  0
  5  4  1  0  0  0  0
 13 14  1  1  0  0  0
 36  3  1  0  0  0  0
 32 30  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  2  1  1  0  0  0  0
 24 25  1  0  0  0  0
 33 34  1  0  0  0  0
 25 16  1  0  0  0  0
 18 19  1  0  0  0  0
 30 36  1  0  0  0  0
 16 15  1  0  0  0  0
  5  6  1  6  0  0  0
 15 14  1  0  0  0  0
  6  7  1  0  0  0  0
 35  5  1  0  0  0  0
  7  8  1  0  0  0  0
 21 22  1  1  0  0  0
 26 27  1  0  0  0  0
 13 11  1  0  0  0  0
 27 28  1  0  0  0  0
 30 31  1  1  0  0  0
 27 29  2  0  0  0  0
 11 10  1  0  0  0  0
 22 23  1  0  0  0  0
 32 74  1  6  0  0  0
 35 78  1  6  0  0  0
 11 53  1  6  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 14 55  1  6  0  0  0
 24 68  1  6  0  0  0
 25 69  1  6  0  0  0
 16 58  1  1  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 31 73  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 17 59  1  6  0  0  0
 12 54  1  0  0  0  0
 36 79  1  1  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  2 40  1  0  0  0  0
  2 41  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
M  END

     RDKit          3D

 79 84  0  0  0  0  0  0  0  0999 V2000
   -2.1308    2.1894   -3.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3253    1.7868   -2.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4269    0.6531   -2.4028 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027    1.0437   -3.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145   -0.0501   -3.4266 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1288    0.5877   -3.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888    1.2233   -5.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780    1.7768   -5.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062   -1.1418   -4.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0870   -1.7844   -4.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130   -2.2486   -2.6501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3764   -2.4462   -2.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988   -1.3670   -1.5437 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9026   -2.2623   -0.2549 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3972   -2.9244    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -2.6432    1.7743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1638   -1.3004    2.0539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7480   -1.3293    3.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0316   -1.9426    3.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543   -0.0551    2.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -0.1618    1.2233 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0329    0.7039    1.9155 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618    0.2544    3.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5344   -1.6289    1.0266 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0279   -2.5950    2.1231 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2666   -2.1616    3.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955   -3.0741    4.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790   -2.4470    5.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605   -4.2356    4.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0092    0.5564   -0.1864 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7492    1.9522    0.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417    0.4105   -1.0014 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5237    0.0420   -0.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3555    1.1544    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0379   -0.7142   -2.0324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0492   -0.0733   -1.1571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4965    2.6214   -4.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755    2.9445   -3.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6638    1.3304   -3.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806    2.6596   -1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513    1.5051   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147    1.2710   -4.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1436    1.9800   -2.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5300    1.3398   -3.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941   -0.1887   -4.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8188    0.9916   -5.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8299    2.2469   -6.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893    2.5392   -5.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838   -1.9163   -4.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332   -0.7294   -5.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827   -2.6457   -4.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368   -1.1020   -4.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818   -3.2406   -2.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8077   -1.5823   -2.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -3.0822   -0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204   -2.5764   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406   -4.0062    0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556   -3.4609    2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9767   -1.1455    1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7419   -1.3666    2.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800   -1.9472    4.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9904   -2.9751    3.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0435    0.2463    3.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8507    0.7887    1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699    1.0293    3.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458    0.1345    3.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388   -0.6566    2.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251   -1.6979    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050   -3.5744    1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182   -2.1322    5.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398   -3.1792    6.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5031   -1.5946    5.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029    2.1677    0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5484    1.3696   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7949    1.9491    0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8121    1.5435   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1520    0.8113    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8413   -1.4592   -2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748   -0.3049   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  0
 10  9  1  0
 21 20  1  0
  9  5  1  0
 16 17  1  0
 24 21  1  0
 25 26  1  0
 17 20  1  0
 30 21  1  0
 17 18  1  0
 14 24  1  0
 11 12  1  0
 35 13  1  0
 13 36  1  0
 35 32  1  0
  5  4  1  0
 13 14  1  1
 36  3  1  0
 32 30  1  0
  3  2  1  0
  4  3  1  0
  2  1  1  0
 24 25  1  0
 33 34  1  0
 25 16  1  0
 18 19  1  0
 30 36  1  0
 16 15  1  0
  5  6  1  6
 15 14  1  0
  6  7  1  0
 35  5  1  0
  7  8  1  0
 21 22  1  1
 26 27  1  0
 13 11  1  0
 27 28  1  0
 30 31  1  1
 27 29  2  0
 11 10  1  0
 22 23  1  0
 32 74  1  6
 35 78  1  6
 11 53  1  6
 10 51  1  0
 10 52  1  0
  9 49  1  0
  9 50  1  0
 14 55  1  6
 24 68  1  6
 25 69  1  6
 16 58  1  1
 15 56  1  0
 15 57  1  0
 31 73  1  0
 20 63  1  0
 20 64  1  0
 17 59  1  6
 12 54  1  0
 36 79  1  1
  4 42  1  0
  4 43  1  0
  2 40  1  0
  2 41  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 34 75  1  0
 34 76  1  0
 34 77  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
  6 44  1  0
  6 45  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
M  END


  Mrv1652306192122453D          

 79 84  0  0  0  0            999 V2000
   -2.1308    2.1894   -3.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3253    1.7868   -2.1291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4269    0.6531   -2.4028 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.7027    1.0437   -3.2817 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8145   -0.0501   -3.4266 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1288    0.5877   -3.9617 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8888    1.2233   -5.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780    1.7768   -5.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062   -1.1418   -4.4394 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0870   -1.7844   -4.1000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0130   -2.2486   -2.6501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3764   -2.4462   -2.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988   -1.3670   -1.5437 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9026   -2.2623   -0.2549 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3972   -2.9244    0.2752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4506   -2.6432    1.7743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1638   -1.3004    2.0539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7480   -1.3293    3.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0316   -1.9426    3.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543   -0.0551    2.0161 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0781   -0.1618    1.2233 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0329    0.7039    1.9155 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618    0.2544    3.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5344   -1.6289    1.0266 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0279   -2.5950    2.1231 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2666   -2.1616    3.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955   -3.0741    4.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790   -2.4470    5.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605   -4.2356    4.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0092    0.5564   -0.1864 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7492    1.9522    0.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417    0.4105   -1.0014 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5237    0.0420   -0.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3555    1.1544    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0379   -0.7142   -2.0324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0492   -0.0733   -1.1571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4965    2.6214   -4.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755    2.9445   -3.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6638    1.3304   -3.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806    2.6596   -1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513    1.5051   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147    1.2710   -4.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1436    1.9800   -2.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5300    1.3398   -3.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941   -0.1887   -4.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8188    0.9916   -5.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8299    2.2469   -6.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893    2.5392   -5.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838   -1.9163   -4.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332   -0.7294   -5.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827   -2.6457   -4.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368   -1.1020   -4.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818   -3.2406   -2.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8077   -1.5823   -2.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -3.0822   -0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204   -2.5764   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406   -4.0062    0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556   -3.4609    2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9767   -1.1455    1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7419   -1.3666    2.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800   -1.9472    4.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9904   -2.9751    3.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0435    0.2463    3.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8507    0.7887    1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699    1.0293    3.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458    0.1345    3.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388   -0.6566    2.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251   -1.6979    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050   -3.5744    1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182   -2.1322    5.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398   -3.1792    6.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5031   -1.5946    5.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029    2.1677    0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5484    1.3696   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7949    1.9491    0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8121    1.5435   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1520    0.8113    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8413   -1.4592   -2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748   -0.3049   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  0  0  0  0
 10  9  1  0  0  0  0
 21 20  1  0  0  0  0
  9  5  1  0  0  0  0
 16 17  1  0  0  0  0
 24 21  1  0  0  0  0
 25 26  1  0  0  0  0
 17 20  1  0  0  0  0
 30 21  1  0  0  0  0
 17 18  1  0  0  0  0
 14 24  1  0  0  0  0
 11 12  1  0  0  0  0
 35 13  1  0  0  0  0
 13 36  1  0  0  0  0
 35 32  1  0  0  0  0
  5  4  1  0  0  0  0
 13 14  1  1  0  0  0
 36  3  1  0  0  0  0
 32 30  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  2  1  1  0  0  0  0
 24 25  1  0  0  0  0
 33 34  1  0  0  0  0
 25 16  1  0  0  0  0
 18 19  1  0  0  0  0
 30 36  1  0  0  0  0
 16 15  1  0  0  0  0
  5  6  1  6  0  0  0
 15 14  1  0  0  0  0
  6  7  1  0  0  0  0
 35  5  1  0  0  0  0
  7  8  1  0  0  0  0
 21 22  1  1  0  0  0
 26 27  1  0  0  0  0
 13 11  1  0  0  0  0
 27 28  1  0  0  0  0
 30 31  1  1  0  0  0
 27 29  2  0  0  0  0
 11 10  1  0  0  0  0
 22 23  1  0  0  0  0
 32 74  1  6  0  0  0
 35 78  1  6  0  0  0
 11 53  1  6  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 14 55  1  6  0  0  0
 24 68  1  6  0  0  0
 25 69  1  6  0  0  0
 16 58  1  1  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 31 73  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 17 59  1  6  0  0  0
 12 54  1  0  0  0  0
 36 79  1  1  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  2 40  1  0  0  0  0
  2 41  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029027

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])OC([H])([H])[H])C([H])([H])N(C([H])([H])C([H])([H])[H])[C@]3([H])[C@]4(O[H])[C@@]([H])(OC([H])([H])[H])[C@@]2([H])[C@]13[C@]1([H])C([H])([H])[C@@]2([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])[C@]4(OC([H])([H])[H])C([H])([H])[C@]2([H])OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H43NO8/c1-7-28-12-24(13-32-3)9-8-18(30)26-16-10-15-17(33-4)11-25(35-6,19(16)20(15)36-14(2)29)27(31,23(26)28)22(34-5)21(24)26/h15-23,30-31H,7-13H2,1-6H3/t15-,16-,17+,18+,19-,20+,21-,22+,23+,24+,25-,26+,27-/m1/s1

> <INCHI_KEY>
UTQKGBDSCRMUJO-JJQLKCKLSA-N

> <FORMULA>
C27H43NO8

> <MOLECULAR_WEIGHT>
509.64

> <EXACT_MASS>
509.298867349

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
54.862408605804944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-9,16-dihydroxy-6,8,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl acetate

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
-0.9938847126666679

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.63435241952849

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.263371765467278

> <JCHEM_PKA_STRONGEST_BASIC>
9.839437573046729

> <JCHEM_POLAR_SURFACE_AREA>
106.92000000000002

> <JCHEM_REFRACTIVITY>
129.46649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-9,16-dihydroxy-6,8,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 84  0  0  0  0  0  0  0  0999 V2000
   -2.1308    2.1894   -3.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3253    1.7868   -2.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4269    0.6531   -2.4028 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027    1.0437   -3.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145   -0.0501   -3.4266 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1288    0.5877   -3.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888    1.2233   -5.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780    1.7768   -5.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062   -1.1418   -4.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0870   -1.7844   -4.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130   -2.2486   -2.6501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3764   -2.4462   -2.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988   -1.3670   -1.5437 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9026   -2.2623   -0.2549 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3972   -2.9244    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -2.6432    1.7743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1638   -1.3004    2.0539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7480   -1.3293    3.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0316   -1.9426    3.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543   -0.0551    2.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -0.1618    1.2233 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0329    0.7039    1.9155 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618    0.2544    3.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5344   -1.6289    1.0266 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0279   -2.5950    2.1231 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2666   -2.1616    3.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955   -3.0741    4.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790   -2.4470    5.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605   -4.2356    4.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7492    1.9522    0.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417    0.4105   -1.0014 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5237    0.0420   -0.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3555    1.1544    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0379   -0.7142   -2.0324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0492   -0.0733   -1.1571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4965    2.6214   -4.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6638    1.3304   -3.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806    2.6596   -1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513    1.5051   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1436    1.9800   -2.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5300    1.3398   -3.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941   -0.1887   -4.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8188    0.9916   -5.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8299    2.2469   -6.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893    2.5392   -5.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838   -1.9163   -4.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332   -0.7294   -5.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827   -2.6457   -4.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368   -1.1020   -4.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818   -3.2406   -2.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8077   -1.5823   -2.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -3.0822   -0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204   -2.5764   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406   -4.0062    0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556   -3.4609    2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9767   -1.1455    1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7419   -1.3666    2.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800   -1.9472    4.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9904   -2.9751    3.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0435    0.2463    3.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8507    0.7887    1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699    1.0293    3.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458    0.1345    3.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388   -0.6566    2.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251   -1.6979    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050   -3.5744    1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182   -2.1322    5.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398   -3.1792    6.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5031   -1.5946    5.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029    2.1677    0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5484    1.3696   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7949    1.9491    0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8121    1.5435   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1520    0.8113    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8413   -1.4592   -2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748   -0.3049   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  0
 10  9  1  0
 21 20  1  0
  9  5  1  0
 16 17  1  0
 24 21  1  0
 25 26  1  0
 17 20  1  0
 30 21  1  0
 17 18  1  0
 14 24  1  0
 11 12  1  0
 35 13  1  0
 13 36  1  0
 35 32  1  0
  5  4  1  0
 13 14  1  1
 36  3  1  0
 32 30  1  0
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  4  3  1  0
  2  1  1  0
 24 25  1  0
 33 34  1  0
 25 16  1  0
 18 19  1  0
 30 36  1  0
 16 15  1  0
  5  6  1  6
 15 14  1  0
  6  7  1  0
 35  5  1  0
  7  8  1  0
 21 22  1  1
 26 27  1  0
 13 11  1  0
 27 28  1  0
 30 31  1  1
 27 29  2  0
 11 10  1  0
 22 23  1  0
 32 74  1  6
 35 78  1  6
 11 53  1  6
 10 51  1  0
 10 52  1  0
  9 49  1  0
  9 50  1  0
 14 55  1  6
 24 68  1  6
 25 69  1  6
 16 58  1  1
 15 56  1  0
 15 57  1  0
 31 73  1  0
 20 63  1  0
 20 64  1  0
 17 59  1  6
 12 54  1  0
 36 79  1  1
  4 42  1  0
  4 43  1  0
  2 40  1  0
  2 41  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 34 75  1  0
 34 76  1  0
 34 77  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
  6 44  1  0
  6 45  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.131   2.189  -3.361  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.325   1.787  -2.129  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.427   0.653  -2.403  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.703   1.044  -3.282  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.815  -0.050  -3.427  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.129   0.588  -3.962  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.889   1.223  -5.219  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.078   1.777  -5.768  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.406  -1.142  -4.439  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.087  -1.784  -4.100  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.013  -2.249  -2.650  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.376  -2.446  -2.382  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.699  -1.367  -1.544  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.903  -2.262  -0.255  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.397  -2.924   0.275  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.451  -2.643   1.774  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.164  -1.300   2.054  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.748  -1.329   3.371  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.032  -1.943   3.404  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.254  -0.055   2.016  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.078  -0.162   1.223  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.033   0.704   1.916  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.662   0.254   3.100  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.534  -1.629   1.027  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.028  -2.595   2.123  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.267  -2.162   3.455  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.996  -3.074   4.430  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.179  -2.447   5.777  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.661  -4.236   4.247  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.009   0.556  -0.186  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.749   1.952   0.049  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.342   0.411  -1.001  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.524   0.042  -0.292  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.356   1.154   0.020  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.038  -0.714  -2.032  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.049  -0.073  -1.157  0.00  0.00           C+0
HETATM   37  H   UNK     0      -1.496   2.621  -4.140  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.876   2.945  -3.088  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.664   1.330  -3.782  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.781   2.660  -1.754  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.051   1.505  -1.356  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.315   1.271  -4.282  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.144   1.980  -2.918  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.530   1.340  -3.277  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.894  -0.189  -4.089  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.819   0.992  -5.946  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.830   2.247  -6.723  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.489   2.539  -5.099  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.184  -1.916  -4.479  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.333  -0.729  -5.453  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.083  -2.646  -4.760  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.737  -1.102  -4.344  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.482  -3.241  -2.618  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.808  -1.582  -2.532  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.574  -3.082  -0.553  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.320  -2.576  -0.183  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.341  -4.006   0.099  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.956  -3.461   2.296  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.977  -1.145   1.333  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.742  -1.367   2.803  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.380  -1.947   4.440  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.990  -2.975   3.048  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.044   0.246   3.050  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.851   0.789   1.644  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.370   1.029   3.410  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.946   0.135   3.914  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.239  -0.657   2.929  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.625  -1.698   0.993  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.505  -3.574   1.972  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.218  -2.132   5.901  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.940  -3.179   6.554  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.503  -1.595   5.884  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.303   2.168   0.829  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.548   1.370  -1.482  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.795   1.949   0.520  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.812   1.544  -0.896  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.152   0.811   0.685  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.841  -1.459  -2.085  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.975  -0.305  -0.624  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    3    1   40   41                                             
CONECT    3   36    2    4                                                  
CONECT    4    5    3   42   43                                             
CONECT    5    9    4    6   35                                             
CONECT    6    5    7   44   45                                             
CONECT    7    6    8                                                       
CONECT    8    7   46   47   48                                             
CONECT    9   10    5   49   50                                             
CONECT   10    9   11   51   52                                             
CONECT   11   12   13   10   53                                             
CONECT   12   11   54                                                       
CONECT   13   35   36   14   11                                             
CONECT   14   24   13   15   55                                             
CONECT   15   16   14   56   57                                             
CONECT   16   17   25   15   58                                             
CONECT   17   16   20   18   59                                             
CONECT   18   17   19                                                       
CONECT   19   18   60   61   62                                             
CONECT   20   21   17   63   64                                             
CONECT   21   20   24   30   22                                             
CONECT   22   21   23                                                       
CONECT   23   22   65   66   67                                             
CONECT   24   21   14   25   68                                             
CONECT   25   26   24   16   69                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   70   71   72                                             
CONECT   29   27                                                            
CONECT   30   21   32   36   31                                             
CONECT   31   30   73                                                       
CONECT   32   33   35   30   74                                             
CONECT   33   32   34                                                       
CONECT   34   33   75   76   77                                             
CONECT   35   13   32    5   78                                             
CONECT   36   13    3   30   79                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    2                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   34                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
CONECT   79   36                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  168    0
END

RDKit          3D

79 84  0  0  0  0  0  0  0  0999 V2000
   -2.1308    2.1894   -3.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3253    1.7868   -2.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4269    0.6531   -2.4028 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027    1.0437   -3.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145   -0.0501   -3.4266 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1288    0.5877   -3.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888    1.2233   -5.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780    1.7768   -5.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062   -1.1418   -4.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0870   -1.7844   -4.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130   -2.2486   -2.6501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3764   -2.4462   -2.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988   -1.3670   -1.5437 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9026   -2.2623   -0.2549 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3972   -2.9244    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -2.6432    1.7743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1638   -1.3004    2.0539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7480   -1.3293    3.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0316   -1.9426    3.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543   -0.0551    2.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -0.1618    1.2233 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0329    0.7039    1.9155 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618    0.2544    3.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5344   -1.6289    1.0266 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0279   -2.5950    2.1231 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2666   -2.1616    3.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955   -3.0741    4.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790   -2.4470    5.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605   -4.2356    4.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0092    0.5564   -0.1864 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7492    1.9522    0.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417    0.4105   -1.0014 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5237    0.0420   -0.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3555    1.1544    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0379   -0.7142   -2.0324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0492   -0.0733   -1.1571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4965    2.6214   -4.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755    2.9445   -3.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6638    1.3304   -3.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806    2.6596   -1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513    1.5051   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147    1.2710   -4.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1436    1.9800   -2.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5300    1.3398   -3.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941   -0.1887   -4.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8188    0.9916   -5.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8299    2.2469   -6.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893    2.5392   -5.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838   -1.9163   -4.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332   -0.7294   -5.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827   -2.6457   -4.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368   -1.1020   -4.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818   -3.2406   -2.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8077   -1.5823   -2.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -3.0822   -0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204   -2.5764   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406   -4.0062    0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556   -3.4609    2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9767   -1.1455    1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7419   -1.3666    2.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800   -1.9472    4.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9904   -2.9751    3.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0435    0.2463    3.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8507    0.7887    1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699    1.0293    3.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458    0.1345    3.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388   -0.6566    2.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251   -1.6979    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050   -3.5744    1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182   -2.1322    5.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398   -3.1792    6.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5031   -1.5946    5.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029    2.1677    0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5484    1.3696   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7949    1.9491    0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8121    1.5435   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1520    0.8113    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8413   -1.4592   -2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748   -0.3049   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  0
 10  9  1  0
 21 20  1  0
  9  5  1  0
 16 17  1  0
 24 21  1  0
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 17 20  1  0
 30 21  1  0
 17 18  1  0
 14 24  1  0
 11 12  1  0
 35 13  1  0
 13 36  1  0
 35 32  1  0
  5  4  1  0
 13 14  1  1
 36  3  1  0
 32 30  1  0
  3  2  1  0
  4  3  1  0
  2  1  1  0
 24 25  1  0
 33 34  1  0
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  4 42  1  0
  4 43  1  0
  2 40  1  0
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  1 37  1  0
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 28 72  1  0
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 23 66  1  0
 23 67  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-Ethyl-9,16-dihydroxy-6,8,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-4-yl acetic acid	Generator

Chemical Formula

C₂₇H₄₃NO₈

Average Mass

509.6400 Da

Monoisotopic Mass

509.29887 Da

IUPAC Name

(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-9,16-dihydroxy-6,8,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl acetate

Traditional Name

(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-9,16-dihydroxy-6,8,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])OC([H])([H])[H])C([H])([H])N(C([H])([H])C([H])([H])[H])[C@]3([H])[C@]4(O[H])[C@@]([H])(OC([H])([H])[H])[C@@]2([H])[C@]13[C@]1([H])C([H])([H])[C@@]2([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])[C@]4(OC([H])([H])[H])C([H])([H])[C@]2([H])OC([H])([H])[H]

InChI Identifier

InChI=1S/C27H43NO8/c1-7-28-12-24(13-32-3)9-8-18(30)26-16-10-15-17(33-4)11-25(35-6,19(16)20(15)36-14(2)29)27(31,23(26)28)22(34-5)21(24)26/h15-23,30-31H,7-13H2,1-6H3/t15-,16-,17+,18+,19-,20+,21-,22+,23+,24+,25-,26+,27-/m1/s1

InChI Key

UTQKGBDSCRMUJO-JJQLKCKLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Consolida orientalis	LOTUS Database	35616633
Consolida orientalis (GAY) SCHROD.	Plant	KNApSAcK
Delphinium nuttallianum	LOTUS Database	35616633
Delphinium stapeliosum	JEOL database	Shrestha, P. M., et al, J. Nat. Prod. 63, 2 (2000)
Delphinium tatsienense	LOTUS Database	35616633
Delphinium yunnanense	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Aconitane-type diterpenoid alkaloids

Alternative Parents

Substituents

Aconitane-type diterpenoid alkaloid
Quinolidine
Alkaloid or derivatives
Azepane
Piperidine
Tertiary alcohol
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Carboxylic acid ester
Amino acid or derivatives
1,2-aminoalcohol
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.99	ALOGPS
logP	-0.99	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	12.26	ChemAxon
pKa (Strongest Basic)	9.84	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	106.92 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	129.47 m³·mol⁻¹	ChemAxon
Polarizability	54.86 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101006111

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shrestha, P. M., et al. (2000). Shrestha, P. M., et al, J. Nat. Prod. 63, 2 (2000). J. Nat. Prod..

Showing NP-Card for delbonine (NP0029027)

MOL for NP0029027 (delbonine)

3D MOL for NP0029027 (delbonine)

3D SDF for NP0029027 (delbonine)

3D-SDF for NP0029027 (delbonine)

PDB for NP0029027 (delbonine)

3D PDB for NP0029027 (delbonine)

SMILES for NP0029027 (delbonine)

INCHI for NP0029027 (delbonine)

Structure for NP0029027 (delbonine)

3D Structure for NP0029027 (delbonine)