NP-MRD: Showing NP-Card for 6beta,8beta-diacetyl-2-oxoeremophila-1(10),7(11)-dien-12,8-olide (NP0028840)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 20:37:10 UTC

Updated at

2021-06-29 23:55:51 UTC

NP-MRD ID

NP0028840

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6beta,8beta-diacetyl-2-oxoeremophila-1(10),7(11)-dien-12,8-olide

Provided By

JEOL Database JEOL Logo

Description

6beta,8beta-diacetyl-2-oxoeremophila-1(10),7(11)-dien-12,8-olide is found in Ligularia virgaurea spp. oligocephala. 6beta,8beta-diacetyl-2-oxoeremophila-1(10),7(11)-dien-12,8-olide was first documented in 2005 (Wu, Q.-X., et al.). Based on a literature review very few articles have been published on (4S)-3,4abeta,5beta-Trimethyl-4beta,9abeta-diacetoxy-4,4a,5,6,9,9a-hexahydronaphtho[2,3-b]furan-2,7-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122373D          

 48 50  0  0  0  0            999 V2000
    2.1511    3.3264    2.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1157    2.3615    0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490    2.3127    0.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349    1.5438    1.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384    0.5815   -0.0405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6354    0.5553   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2953    0.6300   -1.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524    0.8725   -2.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6795    0.2545   -1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5940    0.2249   -1.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644   -0.1150    0.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5503    0.2230    0.8170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7070    1.4210    1.5950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500    1.3491    2.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779    2.6976    3.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1095    0.3411    3.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   -0.9534    1.6411 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1308   -1.7193    0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123   -3.0378    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945   -3.8206   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8509   -5.0357   -0.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933   -3.1039   -0.6269 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9202   -1.6127   -0.8857 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2089   -0.9902   -1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -0.8783    0.3776 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3692   -0.8158    1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886    4.0170    1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    3.9066    2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895    2.7823    2.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465    0.9216   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393    1.7658   -3.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287    1.0236   -2.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083    0.0217   -3.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926    2.6410    4.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089    3.0131    3.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501    3.4207    2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203   -0.5792    2.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723   -1.6346    1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654   -3.6062    1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318   -3.2493    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525   -3.5905   -1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646   -1.5555   -1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154   -1.5149   -2.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0386   -1.0652   -0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845    0.0605   -1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484   -0.3638    2.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7220   -1.8117    1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473   -0.2273    1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 20 19  1  0  0  0  0
  9 10  2  0  0  0  0
 22 23  1  0  0  0  0
  7  8  1  0  0  0  0
 18 17  1  0  0  0  0
 23 24  1  0  0  0  0
 25  5  1  0  0  0  0
 25 26  1  1  0  0  0
  5  6  1  0  0  0  0
  5  4  1  0  0  0  0
 12 17  1  0  0  0  0
 20 21  2  0  0  0  0
 12  6  1  0  0  0  0
  4  2  1  0  0  0  0
 23 25  1  0  0  0  0
  2  1  1  0  0  0  0
 18 19  2  0  0  0  0
  2  3  2  0  0  0  0
 18 25  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 20 22  1  0  0  0  0
 14 15  1  0  0  0  0
  6  7  2  0  0  0  0
 14 16  2  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  6  0  0  0
 19 39  1  0  0  0  0
  5 30  1  6  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
M  END

     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
    2.1511    3.3264    2.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1157    2.3615    0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490    2.3127    0.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349    1.5438    1.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384    0.5815   -0.0405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6354    0.5553   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2953    0.6300   -1.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524    0.8725   -2.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6795    0.2545   -1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5940    0.2249   -1.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644   -0.1150    0.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5503    0.2230    0.8170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7070    1.4210    1.5950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500    1.3491    2.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779    2.6976    3.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1095    0.3411    3.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   -0.9534    1.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308   -1.7193    0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123   -3.0378    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945   -3.8206   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8509   -5.0357   -0.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933   -3.1039   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9202   -1.6127   -0.8857 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2089   -0.9902   -1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -0.8783    0.3776 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3692   -0.8158    1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886    4.0170    1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    3.9066    2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895    2.7823    2.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465    0.9216   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393    1.7658   -3.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287    1.0236   -2.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083    0.0217   -3.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926    2.6410    4.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089    3.0131    3.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501    3.4207    2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203   -0.5792    2.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723   -1.6346    1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654   -3.6062    1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318   -3.2493    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525   -3.5905   -1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646   -1.5555   -1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154   -1.5149   -2.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0386   -1.0652   -0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845    0.0605   -1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484   -0.3638    2.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7220   -1.8117    1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473   -0.2273    1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  1  0
  9 11  1  0
 11 12  1  0
 20 19  1  0
  9 10  2  0
 22 23  1  0
  7  8  1  0
 18 17  1  0
 23 24  1  0
 25  5  1  0
 25 26  1  1
  5  6  1  0
  5  4  1  0
 12 17  1  0
 20 21  2  0
 12  6  1  0
  4  2  1  0
 23 25  1  0
  2  1  1  0
 18 19  2  0
  2  3  2  0
 18 25  1  0
 12 13  1  1
 13 14  1  0
 20 22  1  0
 14 15  1  0
  6  7  2  0
 14 16  2  0
 22 40  1  0
 22 41  1  0
 23 42  1  6
 19 39  1  0
  5 30  1  6
 17 37  1  0
 17 38  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
 26 46  1  0
 26 47  1  0
 26 48  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
M  END


  Mrv1652306192122373D          

 48 50  0  0  0  0            999 V2000
    2.1511    3.3264    2.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1157    2.3615    0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490    2.3127    0.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349    1.5438    1.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384    0.5815   -0.0405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6354    0.5553   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2953    0.6300   -1.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524    0.8725   -2.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6795    0.2545   -1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5940    0.2249   -1.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644   -0.1150    0.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5503    0.2230    0.8170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7070    1.4210    1.5950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500    1.3491    2.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779    2.6976    3.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1095    0.3411    3.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   -0.9534    1.6411 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1308   -1.7193    0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123   -3.0378    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945   -3.8206   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8509   -5.0357   -0.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933   -3.1039   -0.6269 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9202   -1.6127   -0.8857 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2089   -0.9902   -1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -0.8783    0.3776 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3692   -0.8158    1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886    4.0170    1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    3.9066    2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895    2.7823    2.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465    0.9216   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393    1.7658   -3.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287    1.0236   -2.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083    0.0217   -3.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926    2.6410    4.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089    3.0131    3.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501    3.4207    2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203   -0.5792    2.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723   -1.6346    1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654   -3.6062    1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318   -3.2493    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525   -3.5905   -1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646   -1.5555   -1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154   -1.5149   -2.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0386   -1.0652   -0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845    0.0605   -1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484   -0.3638    2.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7220   -1.8117    1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473   -0.2273    1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 20 19  1  0  0  0  0
  9 10  2  0  0  0  0
 22 23  1  0  0  0  0
  7  8  1  0  0  0  0
 18 17  1  0  0  0  0
 23 24  1  0  0  0  0
 25  5  1  0  0  0  0
 25 26  1  1  0  0  0
  5  6  1  0  0  0  0
  5  4  1  0  0  0  0
 12 17  1  0  0  0  0
 20 21  2  0  0  0  0
 12  6  1  0  0  0  0
  4  2  1  0  0  0  0
 23 25  1  0  0  0  0
  2  1  1  0  0  0  0
 18 19  2  0  0  0  0
  2  3  2  0  0  0  0
 18 25  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 20 22  1  0  0  0  0
 14 15  1  0  0  0  0
  6  7  2  0  0  0  0
 14 16  2  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  6  0  0  0
 19 39  1  0  0  0  0
  5 30  1  6  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028840

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C2C([H])([H])[C@]3(OC(=O)C([H])([H])[H])OC(=O)C(=C3[C@@]([H])(OC(=O)C([H])([H])[H])[C@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C1=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O7/c1-9-6-14(22)7-13-8-19(25-12(4)21)15(10(2)17(23)26-19)16(18(9,13)5)24-11(3)20/h7,9,16H,6,8H2,1-5H3/t9-,16+,18+,19-/m0/s1

> <INCHI_KEY>
MYZKEJGEVIMTPB-GQYSYLFMSA-N

> <FORMULA>
C19H22O7

> <MOLECULAR_WEIGHT>
362.378

> <EXACT_MASS>
362.136553048

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.24083958985314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S,4aR,5S,9aS)-4-(acetyloxy)-3,4a,5-trimethyl-2,7-dioxo-2H,4H,4aH,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-9a-yl acetate

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.8458930136666676

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.734278418797278

> <JCHEM_PKA_STRONGEST_BASIC>
-5.506741299276248

> <JCHEM_POLAR_SURFACE_AREA>
95.97

> <JCHEM_REFRACTIVITY>
89.8591

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,4aR,5S,9aS)-4-(acetyloxy)-3,4a,5-trimethyl-2,7-dioxo-4H,5H,6H,9H-naphtho[2,3-b]furan-9a-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
    2.1511    3.3264    2.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1157    2.3615    0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490    2.3127    0.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349    1.5438    1.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384    0.5815   -0.0405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6354    0.5553   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2953    0.6300   -1.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524    0.8725   -2.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6795    0.2545   -1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5940    0.2249   -1.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644   -0.1150    0.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5503    0.2230    0.8170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7070    1.4210    1.5950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500    1.3491    2.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779    2.6976    3.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1095    0.3411    3.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   -0.9534    1.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308   -1.7193    0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123   -3.0378    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945   -3.8206   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8509   -5.0357   -0.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933   -3.1039   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9202   -1.6127   -0.8857 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2089   -0.9902   -1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -0.8783    0.3776 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3692   -0.8158    1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886    4.0170    1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    3.9066    2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895    2.7823    2.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465    0.9216   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393    1.7658   -3.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287    1.0236   -2.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083    0.0217   -3.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926    2.6410    4.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089    3.0131    3.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501    3.4207    2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203   -0.5792    2.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723   -1.6346    1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654   -3.6062    1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318   -3.2493    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525   -3.5905   -1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646   -1.5555   -1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154   -1.5149   -2.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0386   -1.0652   -0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845    0.0605   -1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484   -0.3638    2.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7220   -1.8117    1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473   -0.2273    1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  1  0
  9 11  1  0
 11 12  1  0
 20 19  1  0
  9 10  2  0
 22 23  1  0
  7  8  1  0
 18 17  1  0
 23 24  1  0
 25  5  1  0
 25 26  1  1
  5  6  1  0
  5  4  1  0
 12 17  1  0
 20 21  2  0
 12  6  1  0
  4  2  1  0
 23 25  1  0
  2  1  1  0
 18 19  2  0
  2  3  2  0
 18 25  1  0
 12 13  1  1
 13 14  1  0
 20 22  1  0
 14 15  1  0
  6  7  2  0
 14 16  2  0
 22 40  1  0
 22 41  1  0
 23 42  1  6
 19 39  1  0
  5 30  1  6
 17 37  1  0
 17 38  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
 26 46  1  0
 26 47  1  0
 26 48  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       2.151   3.326   2.042  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.116   2.361   0.897  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.949   2.313   0.005  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.035   1.544   1.014  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.838   0.582  -0.041  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.635   0.555  -0.313  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.295   0.630  -1.469  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.852   0.873  -2.859  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.680   0.255  -1.154  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.594   0.225  -1.957  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.764  -0.115   0.150  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.550   0.223   0.817  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.707   1.421   1.595  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.550   1.349   2.655  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.678   2.698   3.295  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.110   0.341   3.058  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.962  -0.953   1.641  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.131  -1.719   0.901  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.012  -3.038   0.682  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.995  -3.821  -0.065  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.851  -5.036  -0.174  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.193  -3.104  -0.627  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.920  -1.613  -0.886  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.209  -0.990  -1.446  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.329  -0.878   0.378  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.369  -0.816   1.520  0.00  0.00           C+0
HETATM   27  H   UNK     0       2.989   4.017   1.908  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.225   3.907   2.067  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.289   2.782   2.979  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.347   0.922  -0.945  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.339   1.766  -3.263  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.229   1.024  -2.926  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.108   0.022  -3.499  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.393   2.641   4.121  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.709   3.013   3.690  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.050   3.421   2.565  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.520  -0.579   2.574  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.772  -1.635   1.931  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.865  -3.606   1.040  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.032  -3.249   0.063  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.453  -3.591  -1.575  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.165  -1.556  -1.684  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.515  -1.515  -2.359  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.039  -1.065  -0.737  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.084   0.061  -1.715  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.948  -0.364   2.426  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.722  -1.812   1.809  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.247  -0.227   1.239  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   25    6    4   30                                             
CONECT    6    5   12    7                                                  
CONECT    7    9    8    6                                                  
CONECT    8    7   31   32   33                                             
CONECT    9    7   11   10                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   17    6   13                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   34   35   36                                             
CONECT   16   14                                                            
CONECT   17   18   12   37   38                                             
CONECT   18   17   19   25                                                  
CONECT   19   20   18   39                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   23   20   40   41                                             
CONECT   23   22   24   25   42                                             
CONECT   24   23   43   44   45                                             
CONECT   25    5   26   23   18                                             
CONECT   26   25   46   47   48                                             
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    5                                                            
CONECT   31    8                                                            
CONECT   32    8                                                            
CONECT   33    8                                                            
CONECT   34   15                                                            
CONECT   35   15                                                            
CONECT   36   15                                                            
CONECT   37   17                                                            
CONECT   38   17                                                            
CONECT   39   19                                                            
CONECT   40   22                                                            
CONECT   41   22                                                            
CONECT   42   23                                                            
CONECT   43   24                                                            
CONECT   44   24                                                            
CONECT   45   24                                                            
CONECT   46   26                                                            
CONECT   47   26                                                            
CONECT   48   26                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  100    0
END

RDKit          3D

48 50  0  0  0  0  0  0  0  0999 V2000
    2.1511    3.3264    2.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1157    2.3615    0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490    2.3127    0.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349    1.5438    1.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384    0.5815   -0.0405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6354    0.5553   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2953    0.6300   -1.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524    0.8725   -2.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6795    0.2545   -1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5940    0.2249   -1.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644   -0.1150    0.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5503    0.2230    0.8170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7070    1.4210    1.5950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500    1.3491    2.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779    2.6976    3.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1095    0.3411    3.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   -0.9534    1.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308   -1.7193    0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123   -3.0378    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945   -3.8206   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8509   -5.0357   -0.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933   -3.1039   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9202   -1.6127   -0.8857 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2089   -0.9902   -1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -0.8783    0.3776 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3692   -0.8158    1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886    4.0170    1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    3.9066    2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895    2.7823    2.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465    0.9216   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393    1.7658   -3.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287    1.0236   -2.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083    0.0217   -3.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926    2.6410    4.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089    3.0131    3.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501    3.4207    2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203   -0.5792    2.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723   -1.6346    1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654   -3.6062    1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318   -3.2493    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525   -3.5905   -1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646   -1.5555   -1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154   -1.5149   -2.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0386   -1.0652   -0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845    0.0605   -1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484   -0.3638    2.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7220   -1.8117    1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473   -0.2273    1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  1  0
  9 11  1  0
 11 12  1  0
 20 19  1  0
  9 10  2  0
 22 23  1  0
  7  8  1  0
 18 17  1  0
 23 24  1  0
 25  5  1  0
 25 26  1  1
  5  6  1  0
  5  4  1  0
 12 17  1  0
 20 21  2  0
 12  6  1  0
  4  2  1  0
 23 25  1  0
  2  1  1  0
 18 19  2  0
  2  3  2  0
 18 25  1  0
 12 13  1  1
 13 14  1  0
 20 22  1  0
 14 15  1  0
  6  7  2  0
 14 16  2  0
 22 40  1  0
 22 41  1  0
 23 42  1  6
 19 39  1  0
  5 30  1  6
 17 37  1  0
 17 38  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
 26 46  1  0
 26 47  1  0
 26 48  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
(4S)-3,4Abeta,5b-trimethyl-4b,9abeta-diacetoxy-4,4a,5,6,9,9a-hexahydronaphtho[2,3-b]furan-2,7-dione	Generator
(4S)-3,4Abeta,5β-trimethyl-4β,9abeta-diacetoxy-4,4a,5,6,9,9a-hexahydronaphtho[2,3-b]furan-2,7-dione	Generator

Chemical Formula

C₁₉H₂₂O₇

Average Mass

362.3780 Da

Monoisotopic Mass

362.13655 Da

IUPAC Name

(4S,4aR,5S,9aS)-4-(acetyloxy)-3,4a,5-trimethyl-2,7-dioxo-2H,4H,4aH,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-9a-yl acetate

Traditional Name

(4S,4aR,5S,9aS)-4-(acetyloxy)-3,4a,5-trimethyl-2,7-dioxo-4H,5H,6H,9H-naphtho[2,3-b]furan-9a-yl acetate

CAS Registry Number

Not Available

SMILES

[H]C1=C2C([H])([H])[C@]3(OC(=O)C([H])([H])[H])OC(=O)C(=C3[C@@]([H])(OC(=O)C([H])([H])[H])[C@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C1=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C19H22O7/c1-9-6-14(22)7-13-8-19(25-12(4)21)15(10(2)17(23)26-19)16(18(9,13)5)24-11(3)20/h7,9,16H,6,8H2,1-5H3/t9-,16+,18+,19-/m0/s1

InChI Key

MYZKEJGEVIMTPB-GQYSYLFMSA-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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ligularia virgaurea spp. oligocephala	JEOL database	Wu, Q.-X., et al, Tetrahedron 61, 10529 (2005)

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	1.85	ALOGPS
logP	1.85	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	13.73	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	95.97 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	89.86 m³·mol⁻¹	ChemAxon
Polarizability	36.24 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101774928

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wu, Q.-X., et al. (2005). Wu, Q.-X., et al, Tetrahedron 61, 10529 (2005). Tetrahedron.

Showing NP-Card for 6beta,8beta-diacetyl-2-oxoeremophila-1(10),7(11)-dien-12,8-olide (NP0028840)

MOL for NP0028840 (6beta,8beta-diacetyl-2-oxoeremophila-1(10),7(11)-dien-12,8-olide)

3D MOL for NP0028840 (6beta,8beta-diacetyl-2-oxoeremophila-1(10),7(11)-dien-12,8-olide)

3D SDF for NP0028840 (6beta,8beta-diacetyl-2-oxoeremophila-1(10),7(11)-dien-12,8-olide)

3D-SDF for NP0028840 (6beta,8beta-diacetyl-2-oxoeremophila-1(10),7(11)-dien-12,8-olide)

PDB for NP0028840 (6beta,8beta-diacetyl-2-oxoeremophila-1(10),7(11)-dien-12,8-olide)

3D PDB for NP0028840 (6beta,8beta-diacetyl-2-oxoeremophila-1(10),7(11)-dien-12,8-olide)

SMILES for NP0028840 (6beta,8beta-diacetyl-2-oxoeremophila-1(10),7(11)-dien-12,8-olide)

INCHI for NP0028840 (6beta,8beta-diacetyl-2-oxoeremophila-1(10),7(11)-dien-12,8-olide)

Structure for NP0028840 (6beta,8beta-diacetyl-2-oxoeremophila-1(10),7(11)-dien-12,8-olide)

3D Structure for NP0028840 (6beta,8beta-diacetyl-2-oxoeremophila-1(10),7(11)-dien-12,8-olide)