NP-MRD: Showing NP-Card for hybridaphniphylline B (NP0042647)

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Record Information

Version

2.0

Created at

2021-06-21 00:15:37 UTC

Updated at

2021-06-30 00:17:51 UTC

NP-MRD ID

NP0042647

Secondary Accession Numbers

None

Natural Product Identification

Common Name

hybridaphniphylline B

Provided By

JEOL Database JEOL Logo

Description

hybridaphniphylline B is found in Daphniphyllum longeracemosum. hybridaphniphylline B was first documented in 2013 (Wang, F., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102153D          

 96106  0  0  0  0            999 V2000
    5.4651    7.0011   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015    6.1127   -0.7591 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8557    6.7871   -2.0345 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5425    6.2912   -2.4353 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.5696    4.9682   -3.0590 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1396    4.4941   -2.8600 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8525    3.0834   -3.3827 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7241    1.9342   -2.8836 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4691    1.6400   -1.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388    2.4867   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350    1.6646    0.7808 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0466    2.6911    1.8797 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6790    4.0180    1.1686 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3761    3.9694   -0.2358 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8714    4.3163    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    3.4498    0.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2605    5.7894    0.2399 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0691    6.6999   -0.0196 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5027    6.3219   -1.3805 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8129    4.9097   -1.3863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7097    5.1177   -1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145    0.6019    0.5617 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4912    0.2489   -0.8546 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0390   -0.1753   -0.5408 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0458   -1.5465   -0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089   -1.9472    0.3762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2450   -3.3602    0.5305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281   -4.0536   -0.6511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5687   -4.0503   -1.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053   -4.7613   -2.8045 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2796   -4.6065   -3.7619 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5675   -3.2150   -3.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003   -6.2343   -2.4996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6137   -6.9323   -3.6751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057   -6.3290   -1.4445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4886   -7.7061   -1.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9595   -5.4922   -0.2151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0748   -5.5288    0.6919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3447   -1.3492    1.7821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7632   -1.2467    2.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6989   -2.4089    2.3002 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0567   -3.5446    2.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0533    0.0013    2.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303    0.9471    2.4357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3191    1.8332    1.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5920    1.5777    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361    1.9459   -0.8344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.7869    0.6186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7860    0.0882    1.9098 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2666    7.2292   -0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9152    6.4975    0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0378    7.9483    0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103    5.1884   -1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753    6.6695   -2.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762    7.8720   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    5.0456   -4.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875    4.2938   -2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176    5.1357   -3.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640    3.1119   -4.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049    2.8468   -3.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4661    1.0456   -3.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7888    2.1198   -3.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851    2.5103    2.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676    2.7414    2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112    4.0712    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003    4.8501    1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920    5.9086    1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827    7.7516   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008    6.6201    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800    7.0938   -1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020    5.7344   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715    5.6377   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    4.1711   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421    0.9849    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679   -0.2358    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   -0.4864   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894   -0.0772   -1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0266   -1.6098   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246   -3.5797   -1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7756   -4.2711   -3.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673   -5.0389   -4.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817   -5.0749   -3.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185   -2.8534   -3.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2992   -6.7351   -2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421   -7.7984   -3.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2654   -6.0091   -1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608   -7.6814   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112   -5.9415    0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473   -4.9187    1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866   -1.9822    2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0049   -2.6566    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6034   -2.2012    2.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8076   -3.3050    3.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0138    0.3267    3.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6676    1.5112    3.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292    0.0629    2.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 35  1  0  0  0  0
 35 33  1  0  0  0  0
 19  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 20  1  0  0  0  0
 33 30  1  0  0  0  0
  6  7  1  0  0  0  0
 30 29  1  0  0  0  0
  9  8  1  0  0  0  0
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 14 20  1  0  0  0  0
 17  2  1  0  0  0  0
 15 17  1  0  0  0  0
  4  3  1  0  0  0  0
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 19 18  1  0  0  0  0
 17 67  1  1  0  0  0
 29 28  1  0  0  0  0
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 35 36  1  0  0  0  0
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 10  9  2  0  0  0  0
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 26 27  1  0  0  0  0
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 14 15  1  1  0  0  0
 23 76  1  6  0  0  0
 11 22  1  0  0  0  0
 30 31  1  0  0  0  0
 28 79  1  6  0  0  0
 33 84  1  1  0  0  0
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M  END

     RDKit          3D

 96106  0  0  0  0  0  0  0  0999 V2000
    5.4651    7.0011   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015    6.1127   -0.7591 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8557    6.7871   -2.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5425    6.2912   -2.4353 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696    4.9682   -3.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396    4.4941   -2.8600 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8525    3.0834   -3.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    1.9342   -2.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4691    1.6400   -1.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388    2.4867   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350    1.6646    0.7808 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0466    2.6911    1.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790    4.0180    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3761    3.9694   -0.2358 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8714    4.3163    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    3.4498    0.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2605    5.7894    0.2399 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0691    6.6999   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5027    6.3219   -1.3805 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8129    4.9097   -1.3863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7097    5.1177   -1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145    0.6019    0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4912    0.2489   -0.8546 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0390   -0.1753   -0.5408 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0458   -1.5465   -0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089   -1.9472    0.3762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2450   -3.3602    0.5305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281   -4.0536   -0.6511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5687   -4.0503   -1.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053   -4.7613   -2.8045 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2796   -4.6065   -3.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675   -3.2150   -3.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003   -6.2343   -2.4996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6137   -6.9323   -3.6751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057   -6.3290   -1.4445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4886   -7.7061   -1.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9595   -5.4922   -0.2151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0748   -5.5288    0.6919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3447   -1.3492    1.7821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7632   -1.2467    2.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6989   -2.4089    2.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   -3.5446    2.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0533    0.0013    2.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303    0.9471    2.4357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3191    1.8332    1.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5920    1.5777    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361    1.9459   -0.8344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.7869    0.6186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7860    0.0882    1.9098 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212102153D          

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 32 83  1  0  0  0  0
 18 68  1  0  0  0  0
 18 69  1  0  0  0  0
 22 74  1  0  0  0  0
 22 75  1  0  0  0  0
 12 63  1  0  0  0  0
 12 64  1  0  0  0  0
 13 65  1  0  0  0  0
 13 66  1  0  0  0  0
  5 56  1  0  0  0  0
  5 57  1  0  0  0  0
  7 59  1  0  0  0  0
  7 60  1  0  0  0  0
  8 61  1  0  0  0  0
  8 62  1  0  0  0  0
  2 53  1  6  0  0  0
  3 54  1  0  0  0  0
  3 55  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
 21 71  1  0  0  0  0
 21 72  1  0  0  0  0
 21 73  1  0  0  0  0
 24 77  1  6  0  0  0
 26 78  1  6  0  0  0
 44 95  1  1  0  0  0
 49 96  1  1  0  0  0
 43 94  1  0  0  0  0
 41 91  1  0  0  0  0
 41 92  1  0  0  0  0
 42 93  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042647

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C1=C([H])[C@]2([H])OC(=O)[C@]34[C@]([H])(O[C@@]([H])(O[C@@]5([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]5([H])O[H])[C@@]1([H])[C@]23[H])[C@@]1([H])C2=C3[C@]5(C(=O)[C@]6([H])C([H])([H])[C@@]7([H])N(C([H])([H])[C@@]([H])(C([H])([H])C2([H])[H])[C@@]57C([H])([H])[H])C([H])([H])[C@@]6([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]43C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H47NO11/c1-14-10-38-11-16-3-4-17-19-9-35(5-6-36(28(17)35)29(44)18(14)8-22(38)34(16,36)2)37-24-20(47-33(37)45)7-15(12-39)23(24)31(48-30(19)37)49-32-27(43)26(42)25(41)21(13-40)46-32/h7,14,16,18-27,30-32,39-43H,3-6,8-13H2,1-2H3/t14-,16-,18-,19-,20+,21+,22-,23-,24+,25+,26-,27+,30-,31+,32-,34-,35+,36+,37-/m1/s1

> <INCHI_KEY>
KCMKLEMDTFKPIE-OHJHBJMYSA-N

> <FORMULA>
C37H47NO11

> <MOLECULAR_WEIGHT>
681.779

> <EXACT_MASS>
681.314911337

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
71.15274137113441

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S,5R,8S,11S,12S,14R,15R,19S,23S,24R,26R,27S,31S)-10-(hydroxymethyl)-23,27-dimethyl-12-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21-azadecacyclo[14.11.1.1^{1,24}.1^{4,15}.1^{5,8}.0^{4,28}.0^{5,14}.0^{19,27}.0^{21,26}.0^{11,31}]hentriaconta-9,16(28)-diene-6,29-dione

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
-1.0601065112667583

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.196138423803326

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.224302201072444

> <JCHEM_PKA_STRONGEST_BASIC>
10.85707751513882

> <JCHEM_POLAR_SURFACE_AREA>
175.45

> <JCHEM_REFRACTIVITY>
169.72750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,5R,8S,11S,12S,14R,15R,19S,23S,24R,26R,27S,31S)-10-(hydroxymethyl)-23,27-dimethyl-12-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21-azadecacyclo[14.11.1.1^{1,24}.1^{4,15}.1^{5,8}.0^{4,28}.0^{5,14}.0^{19,27}.0^{21,26}.0^{11,31}]hentriaconta-9,16(28)-diene-6,29-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96106  0  0  0  0  0  0  0  0999 V2000
    5.4651    7.0011   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015    6.1127   -0.7591 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8557    6.7871   -2.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5425    6.2912   -2.4353 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696    4.9682   -3.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396    4.4941   -2.8600 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8525    3.0834   -3.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    1.9342   -2.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4691    1.6400   -1.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388    2.4867   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350    1.6646    0.7808 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0466    2.6911    1.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790    4.0180    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3761    3.9694   -0.2358 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8714    4.3163    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    3.4498    0.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2605    5.7894    0.2399 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0691    6.6999   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5027    6.3219   -1.3805 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8129    4.9097   -1.3863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7097    5.1177   -1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145    0.6019    0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4912    0.2489   -0.8546 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0390   -0.1753   -0.5408 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0458   -1.5465   -0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089   -1.9472    0.3762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2450   -3.3602    0.5305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281   -4.0536   -0.6511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5687   -4.0503   -1.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053   -4.7613   -2.8045 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2796   -4.6065   -3.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675   -3.2150   -3.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003   -6.2343   -2.4996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6137   -6.9323   -3.6751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057   -6.3290   -1.4445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4886   -7.7061   -1.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9595   -5.4922   -0.2151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0748   -5.5288    0.6919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3447   -1.3492    1.7821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7632   -1.2467    2.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6989   -2.4089    2.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   -3.5446    2.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0533    0.0013    2.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303    0.9471    2.4357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3191    1.8332    1.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5920    1.5777    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361    1.9459   -0.8344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.7869    0.6186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7860    0.0882    1.9098 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2666    7.2292   -0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9152    6.4975    0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0378    7.9483    0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103    5.1884   -1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753    6.6695   -2.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762    7.8720   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    5.0456   -4.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875    4.2938   -2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176    5.1357   -3.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640    3.1119   -4.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049    2.8468   -3.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4661    1.0456   -3.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7888    2.1198   -3.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851    2.5103    2.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676    2.7414    2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112    4.0712    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003    4.8501    1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920    5.9086    1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827    7.7516   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008    6.6201    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800    7.0938   -1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020    5.7344   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715    5.6377   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    4.1711   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421    0.9849    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679   -0.2358    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   -0.4864   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894   -0.0772   -1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0266   -1.6098   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246   -3.5797   -1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7756   -4.2711   -3.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673   -5.0389   -4.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817   -5.0749   -3.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185   -2.8534   -3.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2992   -6.7351   -2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421   -7.7984   -3.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2654   -6.0091   -1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608   -7.6814   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112   -5.9415    0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473   -4.9187    1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866   -1.9822    2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0049   -2.6566    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6034   -2.2012    2.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8076   -3.3050    3.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0138    0.3267    3.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6676    1.5112    3.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292    0.0629    2.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19  4  1  0
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  2  1  1  0
 33 34  1  0
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 10  9  2  0
 20 21  1  6
  9 23  1  0
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 23 22  1  0
 23 24  1  0
 25 26  1  0
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 26 27  1  0
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 14 15  1  1
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 11 22  1  0
 30 31  1  0
 28 79  1  6
 33 84  1  1
 34 85  1  0
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 31 81  1  0
 31 82  1  0
 30 80  1  6
 32 83  1  0
 18 68  1  0
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 22 74  1  0
 22 75  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  0
 13 66  1  0
  5 56  1  0
  5 57  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  0
  8 62  1  0
  2 53  1  6
  3 54  1  0
  3 55  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
 21 71  1  0
 21 72  1  0
 21 73  1  0
 24 77  1  6
 26 78  1  6
 44 95  1  1
 49 96  1  1
 43 94  1  0
 41 91  1  0
 41 92  1  0
 42 93  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       5.465   7.001  -0.110  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.402   6.113  -0.759  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.856   6.787  -2.034  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.543   6.291  -2.435  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.570   4.968  -3.059  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.140   4.494  -2.860  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.853   3.083  -3.383  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.724   1.934  -2.884  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.469   1.640  -1.461  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.239   2.487  -0.456  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.935   1.665   0.781  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.047   2.691   1.880  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.679   4.018   1.169  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.376   3.969  -0.236  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.871   4.316   0.071  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.735   3.450   0.247  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.260   5.789   0.240  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.069   6.700  -0.020  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.503   6.322  -1.381  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.813   4.910  -1.386  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.710   5.118  -1.260  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.014   0.602   0.562  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.491   0.249  -0.855  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.039  -0.175  -0.541  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.046  -1.547  -0.152  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.209  -1.947   0.376  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.245  -3.360   0.531  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.628  -4.054  -0.651  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.569  -4.050  -1.600  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.905  -4.761  -2.805  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.280  -4.606  -3.762  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.568  -3.215  -3.933  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.200  -6.234  -2.500  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.614  -6.932  -3.675  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.306  -6.329  -1.444  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.489  -7.706  -1.077  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.960  -5.492  -0.215  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.075  -5.529   0.692  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.345  -1.349   1.782  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.763  -1.247   2.291  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.699  -2.409   2.300  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.057  -3.545   2.857  0.00  0.00           O+0
HETATM   43  C   UNK     0      -3.053   0.001   2.676  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.930   0.947   2.436  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.319   1.833   1.397  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.592   1.578   0.275  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.936   1.946  -0.834  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.357   0.787   0.619  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.786   0.088   1.910  0.00  0.00           C+0
HETATM   50  H   UNK     0       6.267   7.229  -0.820  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.915   6.497   0.752  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.038   7.948   0.236  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.910   5.188  -1.061  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.575   6.670  -2.855  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.776   7.872  -1.884  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.825   5.046  -4.121  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.288   4.294  -2.584  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.518   5.136  -3.509  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.964   3.112  -4.476  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.205   2.847  -3.204  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.466   1.046  -3.474  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.789   2.120  -3.055  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.385   2.510   2.729  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.068   2.741   2.276  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.411   4.071   1.085  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.000   4.850   1.800  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.592   5.909   1.278  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.383   7.752  -0.003  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.301   6.620   0.753  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.780   7.094  -1.675  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.102   5.734  -2.078  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.972   5.638  -0.333  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.246   4.171  -1.296  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.042   0.985   0.554  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.968  -0.236   1.266  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.112  -0.486  -1.369  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.589  -0.077  -1.435  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.027  -1.610  -0.276  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.525  -3.580  -1.073  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.776  -4.271  -3.261  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.067  -5.039  -4.744  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.182  -5.075  -3.355  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.619  -2.853  -3.025  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.299  -6.735  -2.124  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.942  -7.798  -3.357  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.265  -6.009  -1.870  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.061  -7.681  -0.283  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.111  -5.941   0.316  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.847  -4.919   1.432  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.787  -1.982   2.488  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.005  -2.657   1.279  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.603  -2.201   2.881  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.808  -3.305   3.767  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.014   0.327   3.055  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.668   1.511   3.335  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.029   0.063   2.644  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2   17    3    1   53                                             
CONECT    3    4    2   54   55                                             
CONECT    4   19    5    3                                                  
CONECT    5    4    6   56   57                                             
CONECT    6    5   20    7   58                                             
CONECT    7    6    8   59   60                                             
CONECT    8    9    7   61   62                                             
CONECT    9    8   10   23                                                  
CONECT   10    9   11   14                                                  
CONECT   11   48   10   12   22                                             
CONECT   12   11   13   63   64                                             
CONECT   13   12   14   65   66                                             
CONECT   14   20   13   10   15                                             
CONECT   15   17   16   14                                                  
CONECT   16   15                                                            
CONECT   17    2   15   18   67                                             
CONECT   18   17   19   68   69                                             
CONECT   19    4   18   70   20                                             
CONECT   20    6   14   21   19                                             
CONECT   21   20   71   72   73                                             
CONECT   22   23   11   74   75                                             
CONECT   23    9   22   24   76                                             
CONECT   24   23   25   48   77                                             
CONECT   25   26   24                                                       
CONECT   26   25   39   27   78                                             
CONECT   27   26   28                                                       
CONECT   28   29   37   27   79                                             
CONECT   29   30   28                                                       
CONECT   30   33   29   31   80                                             
CONECT   31   32   30   81   82                                             
CONECT   32   31   83                                                       
CONECT   33   35   30   34   84                                             
CONECT   34   33   85                                                       
CONECT   35   37   33   36   86                                             
CONECT   36   35   87                                                       
CONECT   37   35   38   28   88                                             
CONECT   38   37   89                                                       
CONECT   39   26   49   40   90                                             
CONECT   40   39   43   41                                                  
CONECT   41   40   42   91   92                                             
CONECT   42   41   93                                                       
CONECT   43   40   44   94                                                  
CONECT   44   49   45   43   95                                             
CONECT   45   44   46                                                       
CONECT   46   45   48   47                                                  
CONECT   47   46                                                            
CONECT   48   11   24   49   46                                             
CONECT   49   48   44   39   96                                             
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    2                                                            
CONECT   54    3                                                            
CONECT   55    3                                                            
CONECT   56    5                                                            
CONECT   57    5                                                            
CONECT   58    6                                                            
CONECT   59    7                                                            
CONECT   60    7                                                            
CONECT   61    8                                                            
CONECT   62    8                                                            
CONECT   63   12                                                            
CONECT   64   12                                                            
CONECT   65   13                                                            
CONECT   66   13                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   18                                                            
CONECT   70   19                                                            
CONECT   71   21                                                            
CONECT   72   21                                                            
CONECT   73   21                                                            
CONECT   74   22                                                            
CONECT   75   22                                                            
CONECT   76   23                                                            
CONECT   77   24                                                            
CONECT   78   26                                                            
CONECT   79   28                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   31                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   34                                                            
CONECT   86   35                                                            
CONECT   87   36                                                            
CONECT   88   37                                                            
CONECT   89   38                                                            
CONECT   90   39                                                            
CONECT   91   41                                                            
CONECT   92   41                                                            
CONECT   93   42                                                            
CONECT   94   43                                                            
CONECT   95   44                                                            
CONECT   96   49                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  212    0
END

RDKit          3D

96106  0  0  0  0  0  0  0  0999 V2000
    5.4651    7.0011   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015    6.1127   -0.7591 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8557    6.7871   -2.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5425    6.2912   -2.4353 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696    4.9682   -3.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396    4.4941   -2.8600 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8525    3.0834   -3.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    1.9342   -2.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4691    1.6400   -1.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388    2.4867   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350    1.6646    0.7808 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0466    2.6911    1.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790    4.0180    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3761    3.9694   -0.2358 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8714    4.3163    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    3.4498    0.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2605    5.7894    0.2399 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0691    6.6999   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5027    6.3219   -1.3805 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8129    4.9097   -1.3863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7097    5.1177   -1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145    0.6019    0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4912    0.2489   -0.8546 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0390   -0.1753   -0.5408 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0458   -1.5465   -0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089   -1.9472    0.3762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2450   -3.3602    0.5305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281   -4.0536   -0.6511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5687   -4.0503   -1.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053   -4.7613   -2.8045 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2796   -4.6065   -3.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675   -3.2150   -3.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003   -6.2343   -2.4996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6137   -6.9323   -3.6751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057   -6.3290   -1.4445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4886   -7.7061   -1.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9595   -5.4922   -0.2151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0748   -5.5288    0.6919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3447   -1.3492    1.7821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7632   -1.2467    2.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6989   -2.4089    2.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   -3.5446    2.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0533    0.0013    2.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303    0.9471    2.4357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3191    1.8332    1.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5920    1.5777    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361    1.9459   -0.8344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.7869    0.6186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7860    0.0882    1.9098 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2666    7.2292   -0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9152    6.4975    0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0378    7.9483    0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103    5.1884   -1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753    6.6695   -2.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762    7.8720   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    5.0456   -4.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875    4.2938   -2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176    5.1357   -3.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640    3.1119   -4.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049    2.8468   -3.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4661    1.0456   -3.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7888    2.1198   -3.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851    2.5103    2.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676    2.7414    2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112    4.0712    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003    4.8501    1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920    5.9086    1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827    7.7516   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008    6.6201    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800    7.0938   -1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020    5.7344   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715    5.6377   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    4.1711   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421    0.9849    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679   -0.2358    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   -0.4864   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894   -0.0772   -1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0266   -1.6098   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246   -3.5797   -1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7756   -4.2711   -3.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673   -5.0389   -4.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817   -5.0749   -3.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185   -2.8534   -3.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2992   -6.7351   -2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421   -7.7984   -3.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2654   -6.0091   -1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608   -7.6814   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112   -5.9415    0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473   -4.9187    1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866   -1.9822    2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0049   -2.6566    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6034   -2.2012    2.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8076   -3.3050    3.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0138    0.3267    3.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6676    1.5112    3.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292    0.0629    2.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 35  1  0
 35 33  1  0
 19  4  1  0
  4  5  1  0
  5  6  1  0
  6 20  1  0
 33 30  1  0
  6  7  1  0
 30 29  1  0
  9  8  1  0
  8  7  1  0
 14 20  1  0
 17  2  1  0
 15 17  1  0
  4  3  1  0
  2  3  1  0
 17 18  1  0
 15 16  2  0
 19 18  1  0
 17 67  1  1
 29 28  1  0
  2  1  1  0
 33 34  1  0
 19 70  1  6
 35 36  1  0
  6 58  1  6
 10  9  2  0
 20 21  1  6
  9 23  1  0
 11 48  1  0
 23 22  1  0
 23 24  1  0
 25 26  1  0
 10 11  1  0
 25 24  1  0
 26 39  1  0
 48 24  1  0
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 37 38  1  0
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 48 46  1  6
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 14 10  1  0
 46 47  2  0
 20 19  1  0
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 28 37  1  0
 41 42  1  0
 26 27  1  0
 28 27  1  0
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 14 15  1  1
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 11 22  1  0
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 32 83  1  0
 18 68  1  0
 18 69  1  0
 22 74  1  0
 22 75  1  0
 12 63  1  0
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  5 56  1  0
  5 57  1  0
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  2 53  1  6
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  3 55  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
 21 71  1  0
 21 72  1  0
 21 73  1  0
 24 77  1  6
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 49 96  1  1
 43 94  1  0
 41 91  1  0
 41 92  1  0
 42 93  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₇NO₁₁

Average Mass

681.7790 Da

Monoisotopic Mass

681.31491 Da

IUPAC Name

(1R,4S,5R,8S,11S,12S,14R,15R,19S,23S,24R,26R,27S,31S)-10-(hydroxymethyl)-23,27-dimethyl-12-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21-azadecacyclo[14.11.1.1^{1,24}.1^{4,15}.1^{5,8}.0^{4,28}.0^{5,14}.0^{19,27}.0^{21,26}.0^{11,31}]hentriaconta-9,16(28)-diene-6,29-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C1=C([H])[C@]2([H])OC(=O)[C@]34[C@]([H])(O[C@@]([H])(O[C@@]5([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]5([H])O[H])[C@@]1([H])[C@]23[H])[C@@]1([H])C2=C3[C@]5(C(=O)[C@]6([H])C([H])([H])[C@@]7([H])N(C([H])([H])[C@@]([H])(C([H])([H])C2([H])[H])[C@@]57C([H])([H])[H])C([H])([H])[C@@]6([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]43C1([H])[H]

InChI Identifier

InChI=1S/C37H47NO11/c1-14-10-38-11-16-3-4-17-19-9-35(5-6-36(28(17)35)29(44)18(14)8-22(38)34(16,36)2)37-24-20(47-33(37)45)7-15(12-39)23(24)31(48-30(19)37)49-32-27(43)26(42)25(41)21(13-40)46-32/h7,14,16,18-27,30-32,39-43H,3-6,8-13H2,1-2H3/t14-,16-,18-,19-,20+,21+,22-,23-,24+,25+,26-,27+,30-,31+,32-,34-,35+,36+,37-/m1/s1

InChI Key

KCMKLEMDTFKPIE-OHJHBJMYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Daphniphyllum longeracemosum	JEOL database	Wang, F., et al, Phytochem. 95, 428 (2013)

Chemical Taxonomy

Classification

Not classified

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	0.71	ALOGPS
logP	-1.1	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	12.22	ChemAxon
pKa (Strongest Basic)	10.86	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	175.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	169.73 m³·mol⁻¹	ChemAxon
Polarizability	71.15 Å³	ChemAxon
Number of Rings	11	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Wang, F., et al. (2013). Wang, F., et al, Phytochem. 95, 428 (2013). Phytochem..

Showing NP-Card for hybridaphniphylline B (NP0042647)

MOL for NP0042647 (hybridaphniphylline B)

3D MOL for NP0042647 (hybridaphniphylline B)

3D SDF for NP0042647 (hybridaphniphylline B)

3D-SDF for NP0042647 (hybridaphniphylline B)

PDB for NP0042647 (hybridaphniphylline B)

3D PDB for NP0042647 (hybridaphniphylline B)

SMILES for NP0042647 (hybridaphniphylline B)

INCHI for NP0042647 (hybridaphniphylline B)

Structure for NP0042647 (hybridaphniphylline B)

3D Structure for NP0042647 (hybridaphniphylline B)