NP-MRD: Showing NP-Card for oblongolide L (NP0028882)

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Record Information

Version

2.0

Created at

2021-06-19 20:38:52 UTC

Updated at

2021-06-29 23:55:56 UTC

NP-MRD ID

NP0028882

Secondary Accession Numbers

None

Natural Product Identification

Common Name

oblongolide L

Provided By

JEOL Database JEOL Logo

Description

[(1R,3aS,5aR,7S,9aS,9bR)-1-acetyl-1-butoxy-9b-methyl-1H,3H,3aH,5aH,6H,7H,8H,9H,9aH,9bH-naphtho[1,2-c]furan-7-yl]methyl acetate belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. oblongolide L is found in Phomopsis sp. Melilotus dentata. oblongolide L was first documented in 2005 (Dai, J., et al.). Based on a literature review very few articles have been published on [(1R,3aS,5aR,7S,9aS,9bR)-1-acetyl-1-butoxy-9b-methyl-1H,3H,3aH,5aH,6H,7H,8H,9H,9aH,9bH-naphtho[1,2-c]furan-7-yl]methyl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122383D          

 61 63  0  0  0  0            999 V2000
    1.9431   -5.6498   -1.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0148   -4.7274   -0.4924 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9517   -3.6350   -0.5604 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0194   -2.7066    0.6474 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0009   -1.7189    0.4972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   -0.9130    1.6517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1448   -1.6795    2.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941   -2.7052    2.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235   -1.4832    3.8749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355   -0.6173    2.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9113    0.6440    2.9795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4114    1.2770    2.5475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2914    2.7669    2.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2593    3.4052    1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323    2.6929   -0.0714 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6091    3.3399   -1.1025 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4103    2.7177   -2.4951 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3607    3.3389   -3.5291 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7228    3.0913   -3.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    3.6079   -4.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250    3.2925   -3.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3876    4.2379   -5.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5653    1.1917   -2.4346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3300    0.5608   -1.3626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0364    1.1644    0.0299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7793    0.4955    1.2597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2996    0.4910    1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031   -5.0937   -2.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681   -6.1440   -1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7131   -6.4246   -1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0119   -4.2743   -0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832   -5.3189    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703   -3.0457   -1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489   -4.0817   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8719   -3.2774    1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380   -2.3465    1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9040   -2.8877    2.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5599   -3.6406    1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417    0.4776    4.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    1.2464    2.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661    1.0806    3.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348    3.3417    3.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2060    4.4921    1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579    2.8393   -0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510    3.2262   -0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    4.4188   -1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6152    2.9395   -2.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902    4.4211   -3.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685    2.9006   -4.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7549    3.7114   -4.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1874    3.7403   -2.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084    0.9218   -2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3161    0.7578   -3.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800    0.7210   -1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6808    1.4883    0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541    0.1613    1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5678   -0.1752    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0  0  0  0
 26 27  1  6  0  0  0
 26 12  1  0  0  0  0
 16 15  1  0  0  0  0
 25 24  1  0  0  0  0
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 23 17  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10  6  1  0  0  0  0
  6 26  1  0  0  0  0
  6  5  1  6  0  0  0
  4  3  1  0  0  0  0
 17 18  1  0  0  0  0
 25 26  1  0  0  0  0
 18 19  1  0  0  0  0
 15 14  1  0  0  0  0
 19 20  1  0  0  0  0
 14 13  2  0  0  0  0
 20 21  1  0  0  0  0
 12 13  1  0  0  0  0
 20 22  2  0  0  0  0
  5  4  1  0  0  0  0
  6  7  1  0  0  0  0
  3  2  1  0  0  0  0
  7  8  1  0  0  0  0
 25 58  1  1  0  0  0
  7  9  2  0  0  0  0
 23 24  1  0  0  0  0
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  2  1  1  0  0  0  0
  4 35  1  0  0  0  0
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  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  END

     RDKit          3D

 61 63  0  0  0  0  0  0  0  0999 V2000
    1.9431   -5.6498   -1.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0148   -4.7274   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517   -3.6350   -0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194   -2.7066    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -1.7189    0.4972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   -0.9130    1.6517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1448   -1.6795    2.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941   -2.7052    2.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235   -1.4832    3.8749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355   -0.6173    2.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9113    0.6440    2.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114    1.2770    2.5475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2914    2.7669    2.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2593    3.4052    1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4103    2.7177   -2.4951 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3607    3.3389   -3.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228    3.0913   -3.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    3.6079   -4.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250    3.2925   -3.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9985   -2.2156    0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192122383D          

 61 63  0  0  0  0            999 V2000
    1.9431   -5.6498   -1.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0148   -4.7274   -0.4924 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9517   -3.6350   -0.5604 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0194   -2.7066    0.6474 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0009   -1.7189    0.4972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   -0.9130    1.6517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1448   -1.6795    2.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941   -2.7052    2.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235   -1.4832    3.8749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355   -0.6173    2.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9113    0.6440    2.9795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4114    1.2770    2.5475 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.3323    2.6929   -0.0714 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6091    3.3399   -1.1025 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4103    2.7177   -2.4951 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3607    3.3389   -3.5291 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7228    3.0913   -3.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    3.6079   -4.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250    3.2925   -3.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3876    4.2379   -5.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5653    1.1917   -2.4346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3300    0.5608   -1.3626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0364    1.1644    0.0299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7793    0.4955    1.2597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2996    0.4910    1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031   -5.0937   -2.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681   -6.1440   -1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7131   -6.4246   -1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0119   -4.2743   -0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832   -5.3189    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703   -3.0457   -1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489   -4.0817   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9985   -2.2156    0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8719   -3.2774    1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380   -2.3465    1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9040   -2.8877    2.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5599   -3.6406    1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417    0.4776    4.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    1.2464    2.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661    1.0806    3.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348    3.3417    3.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2060    4.4921    1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579    2.8393   -0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510    3.2262   -0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    4.4188   -1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6152    2.9395   -2.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902    4.4211   -3.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685    2.9006   -4.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7549    3.7114   -4.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1647    2.2094   -3.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1874    3.7403   -2.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084    0.9218   -2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3161    0.7578   -3.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800    0.7210   -1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613   -0.5154   -1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435    1.0449    0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808    1.4883    0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541    0.1613    1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5678   -0.1752    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0  0  0  0
 26 27  1  6  0  0  0
 26 12  1  0  0  0  0
 16 15  1  0  0  0  0
 25 24  1  0  0  0  0
 25 15  1  0  0  0  0
 23 17  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10  6  1  0  0  0  0
  6 26  1  0  0  0  0
  6  5  1  6  0  0  0
  4  3  1  0  0  0  0
 17 18  1  0  0  0  0
 25 26  1  0  0  0  0
 18 19  1  0  0  0  0
 15 14  1  0  0  0  0
 19 20  1  0  0  0  0
 14 13  2  0  0  0  0
 20 21  1  0  0  0  0
 12 13  1  0  0  0  0
 20 22  2  0  0  0  0
  5  4  1  0  0  0  0
  6  7  1  0  0  0  0
  3  2  1  0  0  0  0
  7  8  1  0  0  0  0
 25 58  1  1  0  0  0
  7  9  2  0  0  0  0
 23 24  1  0  0  0  0
 12 42  1  1  0  0  0
 15 45  1  6  0  0  0
  2  1  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 17 48  1  6  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 14 44  1  0  0  0  0
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 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028882

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])[C@@]2([H])C([H])([H])[C@@]([H])(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])[C@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])O[C@@]2(OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O5/c1-5-6-11-26-22(15(2)23)21(4)19(14-27-22)9-8-18-12-17(7-10-20(18)21)13-25-16(3)24/h8-9,17-20H,5-7,10-14H2,1-4H3/t17-,18-,19+,20-,21-,22-/m0/s1

> <INCHI_KEY>
APCAFEWMEZLZJS-GVUKCBQMSA-N

> <FORMULA>
C22H34O5

> <MOLECULAR_WEIGHT>
378.509

> <EXACT_MASS>
378.240624195

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
43.157228247872396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R,3aS,5aR,7S,9aS,9bR)-1-acetyl-1-butoxy-9b-methyl-1H,3H,3aH,5aH,6H,7H,8H,9H,9aH,9bH-naphtho[1,2-c]furan-7-yl]methyl acetate

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
4.019748227999999

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.591190495223927

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0814108695148485

> <JCHEM_POLAR_SURFACE_AREA>
61.83000000000001

> <JCHEM_REFRACTIVITY>
104.00819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,3aS,5aR,7S,9aS,9bR)-1-acetyl-1-butoxy-9b-methyl-3H,3aH,5aH,6H,7H,8H,9H,9aH-naphtho[1,2-c]furan-7-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 61 63  0  0  0  0  0  0  0  0999 V2000
    1.9431   -5.6498   -1.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0148   -4.7274   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517   -3.6350   -0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0009   -1.7189    0.4972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   -0.9130    1.6517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1448   -1.6795    2.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941   -2.7052    2.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235   -1.4832    3.8749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355   -0.6173    2.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9113    0.6440    2.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114    1.2770    2.5475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2914    2.7669    2.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2593    3.4052    1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323    2.6929   -0.0714 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6091    3.3399   -1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103    2.7177   -2.4951 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3607    3.3389   -3.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228    3.0913   -3.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    3.6079   -4.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250    3.2925   -3.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3876    4.2379   -5.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5653    1.1917   -2.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    0.5608   -1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364    1.1644    0.0299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7793    0.4955    1.2597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2996    0.4910    1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031   -5.0937   -2.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681   -6.1440   -1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8832   -5.3189    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9985   -2.2156    0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8719   -3.2774    1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380   -2.3465    1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9040   -2.8877    2.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9417    0.4776    4.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    1.2464    2.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661    1.0806    3.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348    3.3417    3.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2060    4.4921    1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579    2.8393   -0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510    3.2262   -0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    4.4188   -1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6152    2.9395   -2.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902    4.4211   -3.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685    2.9006   -4.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7549    3.7114   -4.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1647    2.2094   -3.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1874    3.7403   -2.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084    0.9218   -2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3161    0.7578   -3.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800    0.7210   -1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613   -0.5154   -1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435    1.0449    0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808    1.4883    0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541    0.1613    1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5678   -0.1752    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 26 27  1  6
 26 12  1  0
 16 15  1  0
 25 24  1  0
 25 15  1  0
 23 17  1  0
 12 11  1  0
 11 10  1  0
 10  6  1  0
  6 26  1  0
  6  5  1  6
  4  3  1  0
 17 18  1  0
 25 26  1  0
 18 19  1  0
 15 14  1  0
 19 20  1  0
 14 13  2  0
 20 21  1  0
 12 13  1  0
 20 22  2  0
  5  4  1  0
  6  7  1  0
  3  2  1  0
  7  8  1  0
 25 58  1  1
  7  9  2  0
 23 24  1  0
 12 42  1  1
 15 45  1  6
  2  1  1  0
  4 35  1  0
  4 36  1  0
  3 33  1  0
  3 34  1  0
  2 31  1  0
  2 32  1  0
 23 54  1  0
 23 55  1  0
 17 48  1  6
 16 46  1  0
 16 47  1  0
 24 56  1  0
 24 57  1  0
 14 44  1  0
 13 43  1  0
 27 59  1  0
 27 60  1  0
 27 61  1  0
 11 40  1  0
 11 41  1  0
 18 49  1  0
 18 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  1 28  1  0
  1 29  1  0
  1 30  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       1.943  -5.650  -1.699  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.015  -4.727  -0.492  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.952  -3.635  -0.560  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.019  -2.707   0.647  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.001  -1.719   0.497  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.207  -0.913   1.652  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.145  -1.680   2.655  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.094  -2.705   2.080  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.123  -1.483   3.875  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.036  -0.617   2.312  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.911   0.644   2.979  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.411   1.277   2.547  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.291   2.767   2.423  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.259   3.405   1.248  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.332   2.693  -0.071  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.609   3.340  -1.103  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.410   2.718  -2.495  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.361   3.339  -3.529  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.723   3.091  -3.157  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.641   3.608  -4.018  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.025   3.293  -3.538  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.388   4.238  -5.034  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.565   1.192  -2.435  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.330   0.561  -1.363  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.036   1.164   0.030  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.779   0.496   1.260  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.300   0.491   1.016  0.00  0.00           C+0
HETATM   28  H   UNK     0       2.103  -5.094  -2.628  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.968  -6.144  -1.757  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.713  -6.425  -1.630  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.012  -4.274  -0.445  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.883  -5.319   0.421  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.070  -3.046  -1.478  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.049  -4.082  -0.618  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.999  -2.216   0.680  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.872  -3.277   1.571  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.538  -2.346   1.150  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.904  -2.888   2.792  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.560  -3.641   1.900  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.942   0.478   4.062  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.786   1.246   2.710  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.166   1.081   3.321  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.235   3.342   3.346  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.206   4.492   1.238  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.358   2.839  -0.438  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.651   3.226  -0.775  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.415   4.419  -1.163  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.615   2.939  -2.821  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.190   4.421  -3.582  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.169   2.901  -4.516  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.755   3.711  -4.237  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.165   2.209  -3.497  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.187   3.740  -2.555  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.608   0.922  -2.227  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.316   0.758  -3.411  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.380   0.721  -1.635  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.161  -0.515  -1.393  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.044   1.045   0.206  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.681   1.488   0.778  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.854   0.161   1.901  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.568  -0.175   0.191  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    3    1   31   32                                             
CONECT    3    4    2   33   34                                             
CONECT    4    3    5   35   36                                             
CONECT    5    6    4                                                       
CONECT    6   10   26    5    7                                             
CONECT    7    6    8    9                                                  
CONECT    8    7   37   38   39                                             
CONECT    9    7                                                            
CONECT   10   11    6                                                       
CONECT   11   12   10   40   41                                             
CONECT   12   26   11   13   42                                             
CONECT   13   14   12   43                                                  
CONECT   14   15   13   44                                                  
CONECT   15   16   25   14   45                                             
CONECT   16   17   15   46   47                                             
CONECT   17   16   23   18   48                                             
CONECT   18   17   19   49   50                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   51   52   53                                             
CONECT   22   20                                                            
CONECT   23   17   24   54   55                                             
CONECT   24   25   23   56   57                                             
CONECT   25   24   15   26   58                                             
CONECT   26   27   12    6   25                                             
CONECT   27   26   59   60   61                                             
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    2                                                            
CONECT   32    2                                                            
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    4                                                            
CONECT   37    8                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40   11                                                            
CONECT   41   11                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   14                                                            
CONECT   45   15                                                            
CONECT   46   16                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   18                                                            
CONECT   50   18                                                            
CONECT   51   21                                                            
CONECT   52   21                                                            
CONECT   53   21                                                            
CONECT   54   23                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   27                                                            
CONECT   60   27                                                            
CONECT   61   27                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  126    0
END

RDKit          3D

61 63  0  0  0  0  0  0  0  0999 V2000
    1.9431   -5.6498   -1.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0148   -4.7274   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517   -3.6350   -0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194   -2.7066    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -1.7189    0.4972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   -0.9130    1.6517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1448   -1.6795    2.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941   -2.7052    2.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235   -1.4832    3.8749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355   -0.6173    2.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9113    0.6440    2.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114    1.2770    2.5475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2914    2.7669    2.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2593    3.4052    1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323    2.6929   -0.0714 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6091    3.3399   -1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103    2.7177   -2.4951 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3607    3.3389   -3.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228    3.0913   -3.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    3.6079   -4.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250    3.2925   -3.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3876    4.2379   -5.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5653    1.1917   -2.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    0.5608   -1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364    1.1644    0.0299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7793    0.4955    1.2597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2996    0.4910    1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031   -5.0937   -2.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681   -6.1440   -1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7131   -6.4246   -1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0119   -4.2743   -0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832   -5.3189    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703   -3.0457   -1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489   -4.0817   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9985   -2.2156    0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8719   -3.2774    1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380   -2.3465    1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9040   -2.8877    2.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5599   -3.6406    1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417    0.4776    4.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    1.2464    2.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661    1.0806    3.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348    3.3417    3.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2060    4.4921    1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579    2.8393   -0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510    3.2262   -0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    4.4188   -1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6152    2.9395   -2.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902    4.4211   -3.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685    2.9006   -4.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7549    3.7114   -4.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1647    2.2094   -3.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1874    3.7403   -2.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084    0.9218   -2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3161    0.7578   -3.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800    0.7210   -1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613   -0.5154   -1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435    1.0449    0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808    1.4883    0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541    0.1613    1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5678   -0.1752    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 26 27  1  6
 26 12  1  0
 16 15  1  0
 25 24  1  0
 25 15  1  0
 23 17  1  0
 12 11  1  0
 11 10  1  0
 10  6  1  0
  6 26  1  0
  6  5  1  6
  4  3  1  0
 17 18  1  0
 25 26  1  0
 18 19  1  0
 15 14  1  0
 19 20  1  0
 14 13  2  0
 20 21  1  0
 12 13  1  0
 20 22  2  0
  5  4  1  0
  6  7  1  0
  3  2  1  0
  7  8  1  0
 25 58  1  1
  7  9  2  0
 23 24  1  0
 12 42  1  1
 15 45  1  6
  2  1  1  0
  4 35  1  0
  4 36  1  0
  3 33  1  0
  3 34  1  0
  2 31  1  0
  2 32  1  0
 23 54  1  0
 23 55  1  0
 17 48  1  6
 16 46  1  0
 16 47  1  0
 24 56  1  0
 24 57  1  0
 14 44  1  0
 13 43  1  0
 27 59  1  0
 27 60  1  0
 27 61  1  0
 11 40  1  0
 11 41  1  0
 18 49  1  0
 18 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
[(1R,3AS,5ar,7S,9as,9BR)-1-acetyl-1-butoxy-9b-methyl-1H,3H,3ah,5ah,6H,7H,8H,9H,9ah,9BH-naphtho[1,2-c]furan-7-yl]methyl acetic acid	Generator

Chemical Formula

C₂₂H₃₄O₅

Average Mass

378.5090 Da

Monoisotopic Mass

378.24062 Da

IUPAC Name

[(1R,3aS,5aR,7S,9aS,9bR)-1-acetyl-1-butoxy-9b-methyl-1H,3H,3aH,5aH,6H,7H,8H,9H,9aH,9bH-naphtho[1,2-c]furan-7-yl]methyl acetate

Traditional Name

[(1R,3aS,5aR,7S,9aS,9bR)-1-acetyl-1-butoxy-9b-methyl-3H,3aH,5aH,6H,7H,8H,9H,9aH-naphtho[1,2-c]furan-7-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])[C@@]2([H])C([H])([H])[C@@]([H])(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])[C@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])O[C@@]2(OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C22H34O5/c1-5-6-11-26-22(15(2)23)21(4)19(14-27-22)9-8-18-12-17(7-10-20(18)21)13-25-16(3)24/h8-9,17-20H,5-7,10-14H2,1-4H3/t17-,18-,19+,20-,21-,22-/m0/s1

InChI Key

APCAFEWMEZLZJS-GVUKCBQMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Phomopsis sp. Melilotus dentata	JEOL database	Dai, J., et al, Eur. J. Org. Chem. 2005, 4009

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Ketal
Tetrahydrofuran
Ketone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.14	ALOGPS
logP	4.02	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	16.59	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	104.01 m³·mol⁻¹	ChemAxon
Polarizability	43.16 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	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

9720125

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11545346

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Dai, J., et al. (2005). Dai, J., et al, Eur. J. Org. Chem. 2005, 4009. Eur. J. Org. Chem..

Showing NP-Card for oblongolide L (NP0028882)

MOL for NP0028882 (oblongolide L)

3D MOL for NP0028882 (oblongolide L)

3D SDF for NP0028882 (oblongolide L)

3D-SDF for NP0028882 (oblongolide L)

PDB for NP0028882 (oblongolide L)

3D PDB for NP0028882 (oblongolide L)

SMILES for NP0028882 (oblongolide L)

INCHI for NP0028882 (oblongolide L)

Structure for NP0028882 (oblongolide L)

3D Structure for NP0028882 (oblongolide L)