509-93-3 (豚草素,Azuleno[4,5-b]furan-2,9-dione,3,3a,4,5,6,6a,9a,9b-octahydro-6,9a-dimethyl-3-methylene-, (3aS,6S,6aR,9aR,9bR)-)

结构式:
CAS号:
509-93-3
中文名称:
豚草素
英文名称:
Azuleno[4,5-b]furan-2,9-dione,3,3a,4,5,6,6a,9a,9b-octahydro-6,9a-dimethyl-3-methylene-, (3aS,6S,6aR,9aR,9bR)-
分子式:
C15H18O3
分子量:
246.301624774933

豚草素(509-93-3)名称与标识符

名称

中文别名:
豚草素;
英文别名:
Azuleno[4,5-b]furan-2,9-dione,3,3a,4,5,6,6a,9a,9b-octahydro-6,9a-dimethyl-3-methylene-, (3aS,6S,6aR,9aR,9bR)-;Ambrosin;(3aS,6S,6aR,9aR)-6,9a-dimethyl-3-methylidene-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,9-dione;6b-Hydroxy-4-oxo-10aH-ambrosa-2,11(13)-dien-12-oic Acid g-Lactone;azuleno[4,5-b]furan-2,9-dione, 3,3a,4,5,6,6a,9a,9b-octahydro-6,9a-dimethyl-3-methylene-, (3aS,6S,6aR,9aR)-;10alphaH-Ambrosa-2,11(13)-dien-12-oic acid, 6beta-hydroxy-4-oxo-, gamma-lactone;Q27105752;ACon0_000311;6beta-Hydroxy-4-oxo-10alphaH-ambrosa-2,11(13)-dien-12-oic acid gamma-lactone;(+/-)-Ambrosin;3,3a,4,5,6,6a,9a,9b-Octahydro-6,9a-dimethyl-3-methyleneazuleno(4,5b)furan-2,9-dione;NSC 85235;C09292;MEGxp0_001652;Ambrosin, (+/-)-;CCRIS 4137;64813-79-2;NS00094762;Ambrosin (+/-)-form [MI];DTXSID60877831;ACon1_002230;Azuleno(4,5-b)furan-2,9-dione, 3,3a,4,5,6,6a,9a,9b-octahydro-6,9a-dimethyl-3-methylene-, (3aS-(3aalpha,6beta,6aalpha,9abeta,9balpha))-;UNII-QE9HO4LN0U;UNII-6XI048644B;CHEMBL115843;SCHEMBL3463663;6XI048644B;Azuleno(4,5-b)furan-2,9-dione, 3,3a,4,5,6,6a,9a,9b-octahydro-6,9a-dimethyl-3-methylene-, (3aS,6S,6aR,9aR,9bR)-rel-;AZULENO(4,5-B)FURAN-2,9-DIONE, 3,3A,4,5,6,6A,9A,9B-OCTAHYDRO-6,9A-DIMETHYL-3-METHYLENE-, (3AS,6S,6AR,9AR,9BR)-;AMBROSIN [MI];509-93-3;(3aS,6S,6aR,9aR,9bR)-6,9a-dimethyl-3-methylidene-3a,4,5,6,6a,9b-hexahydroazuleno[8,7-b]furan-2,9-dione;NCGC00179698-01;CHEBI:2629;NSC-85235;QE9HO4LN0U;6,9a-Dimethyl-3-methylene-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,9-dione #;NCI60_041869;SCHEMBL3463664;DTXSID30871720;MLS002701926;Azuleno[4,5-b]furan-2,9-dione, 3,3a,4,5,6,6a,9a,9b-octahydro-6,9a-dimethyl-3-methylene-, [3as-(3a.alpha.,6.beta.,6a.alpha.,9a.beta.,9b.alpha.)]-;NSC85235;SMR001565510;IFXGCKRDLITNAU-UHFFFAOYSA-N;Azuleno[4,9-dione, 3,3a,4,5,6,6a,9a,9b-octahydro-6,9a-dimethyl-3-methylene-, [3aS-(3a.alpha.,6.beta.,6a.alpha.,9a.beta.,9b.alpha.)]-;{Azuleno[4,5-b]furan-2,9-dione,} 3,3a,4,5,6,6a,9a, 9b-octahydro-6,9a-dimethyl-3-methylene-, {[3aS-(3a.alpha.,6.beta.,} 6a.alpha.,9a.beta.,9b.alpha.)]-;6,9a-dimethyl-3-methylene-3a,4,5,6,6a,9b-hexahydroazuleno[8,7-b]furan-2,9-dione;10.alpha.H-Ambrosa-2, 6.beta.-hydroxy-4-oxo-, .gamma.-lactone;6,9a-dimethyl-3-methylidene-3a,4,5,6,6a,9b-hexahydroazuleno[8,7-b]furan-2,9-dione;6,9a-dimethyl-3-methylene-3a,4,5,6,6a,9b-hexahydroazuleno[8,7-b]furan-2,9-quinone;BDBM97029;6,9a-dimethyl-3-methylidene-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,9-dione;10.Alpha.H-Ambrosa-2,11(13)-dien-12-oic acid, 6.beta.-hydroxy-4-oxo-, .gamma.-lactone;6,9a-Dimethyl-3-methylene-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,9-dione;CHEMBL1730820;cid_257272;MLSMR;

标识符

InChIKey:
IFXGCKRDLITNAU-JHSUYXJUSA-N
Inchi:
1S/C15H18O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h6-8,10-11,13H,2,4-5H2,1,3H3/t8-,10-,11-,13+,15-/m0/s1
SMILES:
O1C(C(=C)[C@@H]2CC[C@H](C)[C@@H]3C=CC([C@@]3(C)[C@H]12)=O)=O

豚草素(509-93-3)物化性质

实验特性

  • LogP : 2.27550
  • PSA : 43.37
  • 熔点 : 146°
  • 比旋光度 : D22 -154.50° (c = 2 in alcohol)

计算特性

  • 精确分子量 : 246.12564
  • 氢键供体数量 : 0
  • 氢键受体数量 : 3
  • 可旋转化学键数量 : 0
  • 同位素质量 : 246.125594432g/mol
  • 重原子数量 : 18
  • 复杂度 : 476
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 5
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 2.6
  • 拓扑分子极性表面积 : 43.4Ų

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