NP-MRD: Showing NP-Card for scutebarbatine I (NP0037253)

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Record Information

Version

2.0

Created at

2021-06-20 20:13:11 UTC

Updated at

2021-06-30 00:09:21 UTC

NP-MRD ID

NP0037253

Secondary Accession Numbers

None

Natural Product Identification

Common Name

scutebarbatine I

Provided By

JEOL Database JEOL Logo

Description

Scutebarbatine I(rel) belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. scutebarbatine I is found in Scutellaria barbata. scutebarbatine I was first documented in 2008 (Dai, S.-J., et al.). Based on a literature review very few articles have been published on Scutebarbatine I(rel).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122133D          

 80 85  0  0  0  0            999 V2000
    6.9232    5.2008    2.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672    4.9365    2.9135 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1392    3.5602    2.7354 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159    3.2302    1.3869 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6171    1.7301    1.2918 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1977    1.5699    1.8059 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3657    0.5231    1.0991 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8371    1.2854   -0.1107 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5847    0.6912   -0.8686 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2378    1.7298   -1.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039   -0.6873   -1.5126 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1426   -0.6071   -2.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705   -1.4322   -2.1593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3291   -1.6741   -1.1880 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3712   -2.3508   -1.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3570   -3.7050   -1.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   -4.4063   -1.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5149   -4.2388   -2.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5435   -3.4417   -3.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5956   -4.0410   -3.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5829   -5.4183   -4.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6069   -6.2186   -3.5245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955   -5.6103   -2.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915   -0.3564   -0.5581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7063    0.3977   -1.6656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8799    1.7895   -1.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542    2.4869   -2.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6656    3.9245   -1.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023    2.0212   -3.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589    0.4164    0.0939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0966    1.6210    0.9681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1582    1.2569    2.0069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3508    0.5428    1.4001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8824   -0.6552    0.6175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0269   -2.0176    1.2873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9478   -1.5637    0.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220    2.6266    0.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392    2.8872    1.4259 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5606    3.7933    1.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5780    4.5225    3.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1945    6.2323    2.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1211    5.0357    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3070    5.1655    3.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990    5.5847    2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6011    3.5678    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6986    1.4067    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3357    1.1591    1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2093    1.4216    2.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5552    0.2254    1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322   -0.3726    0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545    1.3851   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4150    1.3325   -2.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365    2.6224   -1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409    2.0740   -2.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677   -1.3332   -0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700   -1.6037   -2.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0702   -0.2328   -2.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787    0.0279   -3.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148   -0.9196   -3.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792   -2.4085   -2.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468   -2.3155   -0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5423   -2.3637   -3.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4074   -3.4461   -4.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3817   -5.9293   -4.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300   -6.2851   -2.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7021   -0.0531   -1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258    0.3077   -2.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2214    4.4745   -2.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2063    4.0020   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6680    4.3618   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759   -0.3074    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506    1.9967    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444    2.4588    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995    0.6100    2.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915    2.1631    2.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0313    0.2419    2.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268    1.2226    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865   -2.8511    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3853   -2.0632    2.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817    3.3314    2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0  0  0  0
 33 34  1  0  0  0  0
 34 24  1  0  0  0  0
 30 31  1  0  0  0  0
 30 24  1  0  0  0  0
 24 14  1  0  0  0  0
 14 13  1  0  0  0  0
  8  7  1  0  0  0  0
 19 20  2  0  0  0  0
 22 23  1  0  0  0  0
  7  6  1  0  0  0  0
 38 37  1  0  0  0  0
 37  8  1  0  0  0  0
 38  6  1  0  0  0  0
 23 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 16  1  0  0  0  0
 20 21  1  0  0  0  0
 16 15  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4 39  1  0  0  0  0
 39 38  1  0  0  0  0
  6 48  1  1  0  0  0
 16 17  2  0  0  0  0
 38 80  1  1  0  0  0
 34 35  1  0  0  0  0
  4  3  1  0  0  0  0
 24 25  1  6  0  0  0
 35 36  1  0  0  0  0
 25 26  1  0  0  0  0
 21 22  2  0  0  0  0
 26 27  1  0  0  0  0
 13 11  1  0  0  0  0
 27 28  1  0  0  0  0
  9 11  1  0  0  0  0
 27 29  2  0  0  0  0
 14 15  1  0  0  0  0
  9  8  1  0  0  0  0
  3  2  1  0  0  0  0
 30  9  1  0  0  0  0
  2  1  1  0  0  0  0
 32 33  1  0  0  0  0
 11 12  1  0  0  0  0
 30 71  1  1  0  0  0
  9 10  1  6  0  0  0
 34 36  1  6  0  0  0
 19 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  0  0  0  0
 23 65  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 14 61  1  1  0  0  0
 13 59  1  0  0  0  0
 13 60  1  0  0  0  0
 11 55  1  1  0  0  0
  8 51  1  6  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
  4 45  1  6  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
  2 43  1  0  0  0  0
  2 44  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
M  END

     RDKit          3D

 80 85  0  0  0  0  0  0  0  0999 V2000
    6.9232    5.2008    2.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672    4.9365    2.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1392    3.5602    2.7354 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159    3.2302    1.3869 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6171    1.7301    1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1977    1.5699    1.8059 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3657    0.5231    1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    1.2854   -0.1107 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5847    0.6912   -0.8686 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2378    1.7298   -1.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039   -0.6873   -1.5126 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1426   -0.6071   -2.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705   -1.4322   -2.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291   -1.6741   -1.1880 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3712   -2.3508   -1.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3570   -3.7050   -1.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   -4.4063   -1.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5149   -4.2388   -2.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5435   -3.4417   -3.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5956   -4.0410   -3.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5829   -5.4183   -4.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6069   -6.2186   -3.5245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955   -5.6103   -2.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915   -0.3564   -0.5581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7063    0.3977   -1.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8799    1.7895   -1.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542    2.4869   -2.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6656    3.9245   -1.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023    2.0212   -3.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589    0.4164    0.0939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0966    1.6210    0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582    1.2569    2.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3508    0.5428    1.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824   -0.6552    0.6175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0269   -2.0176    1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9478   -1.5637    0.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220    2.6266    0.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392    2.8872    1.4259 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5606    3.7933    1.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5780    4.5225    3.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1945    6.2323    2.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1211    5.0357    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3070    5.1655    3.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990    5.5847    2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6011    3.5678    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6986    1.4067    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3357    1.1591    1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2093    1.4216    2.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5552    0.2254    1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322   -0.3726    0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545    1.3851   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4150    1.3325   -2.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1409    2.0740   -2.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677   -1.3332   -0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700   -1.6037   -2.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0702   -0.2328   -2.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787    0.0279   -3.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148   -0.9196   -3.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792   -2.4085   -2.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468   -2.3155   -0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5423   -2.3637   -3.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4074   -3.4461   -4.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3817   -5.9293   -4.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300   -6.2851   -2.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7021   -0.0531   -1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258    0.3077   -2.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2214    4.4745   -2.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2063    4.0020   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6680    4.3618   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759   -0.3074    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506    1.9967    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444    2.4588    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995    0.6100    2.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915    2.1631    2.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0313    0.2419    2.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268    1.2226    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865   -2.8511    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3853   -2.0632    2.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817    3.3314    2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0
 33 34  1  0
 34 24  1  0
 30 31  1  0
 30 24  1  0
 24 14  1  0
 14 13  1  0
  8  7  1  0
 19 20  2  0
 22 23  1  0
  7  6  1  0
 38 37  1  0
 37  8  1  0
 38  6  1  0
 23 18  2  0
 18 19  1  0
 18 16  1  0
 20 21  1  0
 16 15  1  0
  6  5  1  0
  5  4  1  0
  4 39  1  0
 39 38  1  0
  6 48  1  1
 16 17  2  0
 38 80  1  1
 34 35  1  0
  4  3  1  0
 24 25  1  6
 35 36  1  0
 25 26  1  0
 21 22  2  0
 26 27  1  0
 13 11  1  0
 27 28  1  0
  9 11  1  0
 27 29  2  0
 14 15  1  0
  9  8  1  0
  3  2  1  0
 30  9  1  0
  2  1  1  0
 32 33  1  0
 11 12  1  0
 30 71  1  1
  9 10  1  6
 34 36  1  6
 19 62  1  0
 20 63  1  0
 21 64  1  0
 23 65  1  0
 35 78  1  0
 35 79  1  0
 32 74  1  0
 32 75  1  0
 33 76  1  0
 33 77  1  0
 31 72  1  0
 31 73  1  0
 14 61  1  1
 13 59  1  0
 13 60  1  0
 11 55  1  1
  8 51  1  6
  7 49  1  0
  7 50  1  0
  5 46  1  0
  5 47  1  0
  4 45  1  6
 25 66  1  0
 25 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
  2 43  1  0
  2 44  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
 12 56  1  0
 12 57  1  0
 12 58  1  0
 10 52  1  0
 10 53  1  0
 10 54  1  0
M  END


  Mrv1652306202122133D          

 80 85  0  0  0  0            999 V2000
    6.9232    5.2008    2.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672    4.9365    2.9135 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1392    3.5602    2.7354 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159    3.2302    1.3869 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6171    1.7301    1.2918 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1977    1.5699    1.8059 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3657    0.5231    1.0991 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8371    1.2854   -0.1107 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5847    0.6912   -0.8686 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2378    1.7298   -1.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039   -0.6873   -1.5126 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1426   -0.6071   -2.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705   -1.4322   -2.1593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3291   -1.6741   -1.1880 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3712   -2.3508   -1.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3570   -3.7050   -1.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   -4.4063   -1.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5149   -4.2388   -2.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5435   -3.4417   -3.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5956   -4.0410   -3.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5829   -5.4183   -4.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6069   -6.2186   -3.5245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955   -5.6103   -2.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915   -0.3564   -0.5581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7063    0.3977   -1.6656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8799    1.7895   -1.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542    2.4869   -2.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6656    3.9245   -1.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023    2.0212   -3.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589    0.4164    0.0939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0966    1.6210    0.9681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1582    1.2569    2.0069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3508    0.5428    1.4001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8824   -0.6552    0.6175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0269   -2.0176    1.2873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9478   -1.5637    0.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220    2.6266    0.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392    2.8872    1.4259 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5606    3.7933    1.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5780    4.5225    3.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1945    6.2323    2.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1211    5.0357    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3070    5.1655    3.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990    5.5847    2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6011    3.5678    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6986    1.4067    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3357    1.1591    1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2093    1.4216    2.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5552    0.2254    1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322   -0.3726    0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545    1.3851   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4150    1.3325   -2.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365    2.6224   -1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409    2.0740   -2.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677   -1.3332   -0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700   -1.6037   -2.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0702   -0.2328   -2.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787    0.0279   -3.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148   -0.9196   -3.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792   -2.4085   -2.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468   -2.3155   -0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5423   -2.3637   -3.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4074   -3.4461   -4.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3817   -5.9293   -4.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300   -6.2851   -2.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7021   -0.0531   -1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258    0.3077   -2.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2214    4.4745   -2.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2063    4.0020   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6680    4.3618   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759   -0.3074    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506    1.9967    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444    2.4588    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995    0.6100    2.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915    2.1631    2.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0313    0.2419    2.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268    1.2226    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865   -2.8511    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3853   -2.0632    2.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817    3.3314    2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0  0  0  0
 33 34  1  0  0  0  0
 34 24  1  0  0  0  0
 30 31  1  0  0  0  0
 30 24  1  0  0  0  0
 24 14  1  0  0  0  0
 14 13  1  0  0  0  0
  8  7  1  0  0  0  0
 19 20  2  0  0  0  0
 22 23  1  0  0  0  0
  7  6  1  0  0  0  0
 38 37  1  0  0  0  0
 37  8  1  0  0  0  0
 38  6  1  0  0  0  0
 23 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 16  1  0  0  0  0
 20 21  1  0  0  0  0
 16 15  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4 39  1  0  0  0  0
 39 38  1  0  0  0  0
  6 48  1  1  0  0  0
 16 17  2  0  0  0  0
 38 80  1  1  0  0  0
 34 35  1  0  0  0  0
  4  3  1  0  0  0  0
 24 25  1  6  0  0  0
 35 36  1  0  0  0  0
 25 26  1  0  0  0  0
 21 22  2  0  0  0  0
 26 27  1  0  0  0  0
 13 11  1  0  0  0  0
 27 28  1  0  0  0  0
  9 11  1  0  0  0  0
 27 29  2  0  0  0  0
 14 15  1  0  0  0  0
  9  8  1  0  0  0  0
  3  2  1  0  0  0  0
 30  9  1  0  0  0  0
  2  1  1  0  0  0  0
 32 33  1  0  0  0  0
 11 12  1  0  0  0  0
 30 71  1  1  0  0  0
  9 10  1  6  0  0  0
 34 36  1  6  0  0  0
 19 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  0  0  0  0
 23 65  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 14 61  1  1  0  0  0
 13 59  1  0  0  0  0
 13 60  1  0  0  0  0
 11 55  1  1  0  0  0
  8 51  1  6  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
  4 45  1  6  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
  2 43  1  0  0  0  0
  2 44  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037253

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=NC([H])=C(C([H])=C1[H])C(=O)O[C@@]1([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@](C([H])([H])[H])([C@@]2([H])O[C@]3([H])O[C@@]([H])(OC([H])([H])C([H])([H])[H])C([H])([H])[C@]3([H])C2([H])[H])[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])[C@@]3(OC3([H])[H])[C@]12C([H])([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H41NO8/c1-5-34-25-14-21-13-23(38-27(21)39-25)28(4)18(2)12-24(37-26(33)20-8-7-11-31-15-20)30(17-35-19(3)32)22(28)9-6-10-29(30)16-36-29/h7-8,11,15,18,21-25,27H,5-6,9-10,12-14,16-17H2,1-4H3/t18-,21+,22-,23+,24+,25-,27-,28+,29+,30+/m1/s1

> <INCHI_KEY>
QKISVSHUNJJKNY-MSTMNAHCSA-N

> <FORMULA>
C30H41NO8

> <MOLECULAR_WEIGHT>
543.657

> <EXACT_MASS>
543.283217284

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
59.06781280861145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5R,6aR)-5-ethoxy-hexahydrofuro[2,3-b]furan-2-yl]-8a-[(acetyloxy)methyl]-5,6-dimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-8-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.5036445646666676

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.240887618095652

> <JCHEM_POLAR_SURFACE_AREA>
105.71000000000001

> <JCHEM_REFRACTIVITY>
139.398

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5R,6aR)-5-ethoxy-hexahydrofuro[2,3-b]furan-2-yl]-8a-[(acetyloxy)methyl]-5,6-dimethyl-hexahydro-2H-spiro[naphthalene-1,2'-oxirane]-8-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 85  0  0  0  0  0  0  0  0999 V2000
    6.9232    5.2008    2.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672    4.9365    2.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1392    3.5602    2.7354 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159    3.2302    1.3869 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6171    1.7301    1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1977    1.5699    1.8059 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3657    0.5231    1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    1.2854   -0.1107 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5847    0.6912   -0.8686 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2378    1.7298   -1.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039   -0.6873   -1.5126 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1426   -0.6071   -2.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705   -1.4322   -2.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291   -1.6741   -1.1880 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3712   -2.3508   -1.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3570   -3.7050   -1.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   -4.4063   -1.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5149   -4.2388   -2.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5435   -3.4417   -3.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5956   -4.0410   -3.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5829   -5.4183   -4.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6069   -6.2186   -3.5245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955   -5.6103   -2.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915   -0.3564   -0.5581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7063    0.3977   -1.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8799    1.7895   -1.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542    2.4869   -2.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6656    3.9245   -1.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023    2.0212   -3.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589    0.4164    0.0939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0966    1.6210    0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582    1.2569    2.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3508    0.5428    1.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824   -0.6552    0.6175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0269   -2.0176    1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9478   -1.5637    0.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220    2.6266    0.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392    2.8872    1.4259 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5606    3.7933    1.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5780    4.5225    3.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1945    6.2323    2.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1211    5.0357    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3070    5.1655    3.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990    5.5847    2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6011    3.5678    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6986    1.4067    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3357    1.1591    1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2093    1.4216    2.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5552    0.2254    1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322   -0.3726    0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545    1.3851   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4150    1.3325   -2.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365    2.6224   -1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409    2.0740   -2.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677   -1.3332   -0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700   -1.6037   -2.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0702   -0.2328   -2.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787    0.0279   -3.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148   -0.9196   -3.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792   -2.4085   -2.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468   -2.3155   -0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5423   -2.3637   -3.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4074   -3.4461   -4.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3817   -5.9293   -4.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300   -6.2851   -2.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7021   -0.0531   -1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258    0.3077   -2.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2214    4.4745   -2.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2063    4.0020   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6680    4.3618   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759   -0.3074    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506    1.9967    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444    2.4588    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995    0.6100    2.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915    2.1631    2.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0313    0.2419    2.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268    1.2226    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865   -2.8511    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3853   -2.0632    2.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817    3.3314    2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0
 33 34  1  0
 34 24  1  0
 30 31  1  0
 30 24  1  0
 24 14  1  0
 14 13  1  0
  8  7  1  0
 19 20  2  0
 22 23  1  0
  7  6  1  0
 38 37  1  0
 37  8  1  0
 38  6  1  0
 23 18  2  0
 18 19  1  0
 18 16  1  0
 20 21  1  0
 16 15  1  0
  6  5  1  0
  5  4  1  0
  4 39  1  0
 39 38  1  0
  6 48  1  1
 16 17  2  0
 38 80  1  1
 34 35  1  0
  4  3  1  0
 24 25  1  6
 35 36  1  0
 25 26  1  0
 21 22  2  0
 26 27  1  0
 13 11  1  0
 27 28  1  0
  9 11  1  0
 27 29  2  0
 14 15  1  0
  9  8  1  0
  3  2  1  0
 30  9  1  0
  2  1  1  0
 32 33  1  0
 11 12  1  0
 30 71  1  1
  9 10  1  6
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 35 78  1  0
 35 79  1  0
 32 74  1  0
 32 75  1  0
 33 76  1  0
 33 77  1  0
 31 72  1  0
 31 73  1  0
 14 61  1  1
 13 59  1  0
 13 60  1  0
 11 55  1  1
  8 51  1  6
  7 49  1  0
  7 50  1  0
  5 46  1  0
  5 47  1  0
  4 45  1  6
 25 66  1  0
 25 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
  2 43  1  0
  2 44  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
 12 56  1  0
 12 57  1  0
 12 58  1  0
 10 52  1  0
 10 53  1  0
 10 54  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       6.923   5.201   2.573  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.467   4.936   2.914  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.139   3.560   2.735  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.816   3.230   1.387  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.617   1.730   1.292  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.198   1.570   1.806  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.366   0.523   1.099  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.837   1.285  -0.111  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.585   0.691  -0.869  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.238   1.730  -1.965  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.004  -0.687  -1.513  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.143  -0.607  -2.543  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.171  -1.432  -2.159  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.329  -1.674  -1.188  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.371  -2.351  -1.924  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.357  -3.705  -1.903  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.518  -4.406  -1.362  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.515  -4.239  -2.650  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.543  -3.442  -3.160  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.596  -4.041  -3.850  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.583  -5.418  -4.006  0.00  0.00           C+0
HETATM   22  N   UNK     0      -4.607  -6.219  -3.525  0.00  0.00           N+0
HETATM   23  C   UNK     0      -3.595  -5.610  -2.854  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.892  -0.356  -0.558  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.706   0.398  -1.666  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.880   1.790  -1.380  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.554   2.487  -2.335  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.666   3.925  -1.930  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.002   2.021  -3.372  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.659   0.416   0.094  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.097   1.621   0.968  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.158   1.257   2.007  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.351   0.543   1.400  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.882  -0.655   0.618  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.027  -2.018   1.287  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.948  -1.564   0.290  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.622   2.627   0.356  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.539   2.887   1.426  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.561   3.793   1.011  0.00  0.00           O+0
HETATM   40  H   UNK     0       7.578   4.523   3.130  0.00  0.00           H+0
HETATM   41  H   UNK     0       7.194   6.232   2.816  0.00  0.00           H+0
HETATM   42  H   UNK     0       7.121   5.036   1.510  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.307   5.165   3.972  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.799   5.585   2.336  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.601   3.568   0.704  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.699   1.407   0.248  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.336   1.159   1.888  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.209   1.422   2.892  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.555   0.225   1.770  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.932  -0.373   0.830  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.655   1.385  -0.834  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.415   1.333  -2.741  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.237   2.622  -1.547  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.141   2.074  -2.483  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.368  -1.333  -0.701  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.370  -1.604  -2.939  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.070  -0.233  -2.103  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.879   0.028  -3.394  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.515  -0.920  -3.064  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.179  -2.409  -2.523  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.947  -2.316  -0.385  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.542  -2.364  -3.022  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.407  -3.446  -4.255  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.382  -5.929  -4.537  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.830  -6.285  -2.479  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.702  -0.053  -1.767  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.226   0.308  -2.643  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.221   4.474  -2.695  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.206   4.002  -0.983  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.668   4.362  -1.840  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.276  -0.307   0.831  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.251   1.997   1.546  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.444   2.459   0.360  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.700   0.610   2.766  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.491   2.163   2.526  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.031   0.242   2.206  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.927   1.223   0.765  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.386  -2.851   1.037  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.385  -2.063   2.310  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.982   3.331   2.257  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    3    1   43   44                                             
CONECT    3    4    2                                                       
CONECT    4    5   39    3   45                                             
CONECT    5    6    4   46   47                                             
CONECT    6    7   38    5   48                                             
CONECT    7    8    6   49   50                                             
CONECT    8    7   37    9   51                                             
CONECT    9   11    8   30   10                                             
CONECT   10    9   52   53   54                                             
CONECT   11   13    9   12   55                                             
CONECT   12   11   56   57   58                                             
CONECT   13   14   11   59   60                                             
CONECT   14   24   13   15   61                                             
CONECT   15   16   14                                                       
CONECT   16   18   15   17                                                  
CONECT   17   16                                                            
CONECT   18   23   19   16                                                  
CONECT   19   20   18   62                                                  
CONECT   20   19   21   63                                                  
CONECT   21   20   22   64                                                  
CONECT   22   23   21                                                       
CONECT   23   22   18   65                                                  
CONECT   24   34   30   14   25                                             
CONECT   25   24   26   66   67                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   68   69   70                                             
CONECT   29   27                                                            
CONECT   30   31   24    9   71                                             
CONECT   31   32   30   72   73                                             
CONECT   32   31   33   74   75                                             
CONECT   33   34   32   76   77                                             
CONECT   34   33   24   35   36                                             
CONECT   35   34   36   78   79                                             
CONECT   36   35   34                                                       
CONECT   37   38    8                                                       
CONECT   38   37    6   39   80                                             
CONECT   39    4   38                                                       
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    2                                                            
CONECT   44    2                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    5                                                            
CONECT   48    6                                                            
CONECT   49    7                                                            
CONECT   50    7                                                            
CONECT   51    8                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   13                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   23                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   33                                                            
CONECT   78   35                                                            
CONECT   79   35                                                            
CONECT   80   38                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  170    0
END

RDKit          3D

80 85  0  0  0  0  0  0  0  0999 V2000
    6.9232    5.2008    2.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672    4.9365    2.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1392    3.5602    2.7354 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159    3.2302    1.3869 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6171    1.7301    1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1977    1.5699    1.8059 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3657    0.5231    1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    1.2854   -0.1107 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5847    0.6912   -0.8686 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2378    1.7298   -1.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039   -0.6873   -1.5126 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1426   -0.6071   -2.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₁NO₈

Average Mass

543.6570 Da

Monoisotopic Mass

543.28322 Da

IUPAC Name

(1R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5R,6aR)-5-ethoxy-hexahydrofuro[2,3-b]furan-2-yl]-8a-[(acetyloxy)methyl]-5,6-dimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-8-yl pyridine-3-carboxylate

Traditional Name

(1R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5R,6aR)-5-ethoxy-hexahydrofuro[2,3-b]furan-2-yl]-8a-[(acetyloxy)methyl]-5,6-dimethyl-hexahydro-2H-spiro[naphthalene-1,2'-oxirane]-8-yl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

[H]C1=NC([H])=C(C([H])=C1[H])C(=O)O[C@@]1([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@](C([H])([H])[H])([C@@]2([H])O[C@]3([H])O[C@@]([H])(OC([H])([H])C([H])([H])[H])C([H])([H])[C@]3([H])C2([H])[H])[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])[C@@]3(OC3([H])[H])[C@]12C([H])([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C30H41NO8/c1-5-34-25-14-21-13-23(38-27(21)39-25)28(4)18(2)12-24(37-26(33)20-8-7-11-31-15-20)30(17-35-19(3)32)22(28)9-6-10-29(30)16-36-29/h7-8,11,15,18,21-25,27H,5-6,9-10,12-14,16-17H2,1-4H3/t18-,21+,22-,23+,24+,25-,27-,28+,29+,30+/m1/s1

InChI Key

QKISVSHUNJJKNY-MSTMNAHCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Scutellaria barbata	JEOL database	Dai, S.-J., et al, Chem. Pharm. Bull. 56, 207 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinecarboxylic acids and derivatives

Direct Parent

Pyridinecarboxylic acids

Alternative Parents

Substituents

Pyridine carboxylic acid
Furofuran
Dicarboxylic acid or derivatives
Tetrahydrofuran
Heteroaromatic compound
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Azacycle
Oxacycle
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

pyridines (CHEBI:66449 )
aromatic carboxylic acid (CHEBI:66449 )

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	3.67	ALOGPS
logP	3.5	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	105.71 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	139.4 m³·mol⁻¹	ChemAxon
Polarizability	59.07 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

35518012

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24814211

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Dai, S.-J., et al. (2008). Dai, S.-J., et al, Chem. Pharm. Bull. 56, 207 (2008). Chem. Pharm. Bull..

Showing NP-Card for scutebarbatine I (NP0037253)

MOL for NP0037253 (scutebarbatine I)

3D MOL for NP0037253 (scutebarbatine I)

3D SDF for NP0037253 (scutebarbatine I)

3D-SDF for NP0037253 (scutebarbatine I)

PDB for NP0037253 (scutebarbatine I)

3D PDB for NP0037253 (scutebarbatine I)

SMILES for NP0037253 (scutebarbatine I)

INCHI for NP0037253 (scutebarbatine I)

Structure for NP0037253 (scutebarbatine I)

3D Structure for NP0037253 (scutebarbatine I)