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金疮小草素A | 124961-66-6

金疮小草素A结构式图片|124961-66-6结构式图片
金疮小草素A
Ajugacumbin B
124961-66-6
C27H38O7
474.5864
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:金疮小草素A结构式
6442457
名称和标识符
InChIKey TWZAPYCYRPQAOD-UHFFFAOYSA-N
Inchi 1S/C27H38O7/c1-6-17(2)24(30)32-16-27-21(8-7-10-26(27)15-33-26)25(5,11-9-20-13-23(29)31-14-20)18(3)12-22(27)34-19(4)28/h6,13,18,21-22H,7-12,14-16H2,1-5H3
SMILES O1C([H])([H])C21C([H])([H])C([H])([H])C([H])([H])C1([H])C(C([H])([H])[H])(C([H])([H])C([H])([H])C3=C([H])C(=O)OC3([H])[H])C([H])(C([H])([H])[H])C([H])([H])C([H])(C21C([H])([H])OC(C(=C([H])C([H])([H])[H])C([H])([H])[H])=O)OC(C([H])([H])[H])=O
别名信息
- 中文别名 -
  • 金疮小草素A
- 英文别名 -
  • [(4aR,5S,7R,8S,8aR)-5-acetyloxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl (E)-2-methylbut-2-enoate
  • 2-Butenoic acid,2-methyl-,[(1R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-5-[2-(2,5-dihydro-5-oxo-3-furanyl)ethyl]octahydro-5,6-dimethyl
  • 2-Butenoic acid,2-methyl-,[(1R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-5-[2-(2,5-dihydro-5-oxo-3-furanyl)ethyl]octahydro-5,6-dimethylspiro[naphthalene-1(2H),2'-oxiran]-8a-yl]methylester, (2E)-
  • Ajugacumbin A
  • [5-acetyloxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalen
  • Ajugacumbin B
  • AKOS040736098
  • AKOS040736098
  • 124961-66-6
  • 124961-66-6
  • FS-7959
  • FS-7959
  • FS-7959
  • {(1R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-5,6-dimethyl-5-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]octahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl}methyl (2E)-2-methylbut-2-enoate
  • {(1R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-5,6-dimethyl-5-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]octahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl}methyl (2E)-2-methylbut-2-enoate
  • {(1R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-5,6-dimethyl-5-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]octahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl}methyl (2E)-2-methylbut-2-enoate
  • [(4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl (E)-2-methylbut-2-enoate
  • [(4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl (E)-2-methylbut-2-enoate
  • [(4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl (E)-2-methylbut-2-enoate
  • CHEBI:69880
  • CHEBI:69880
  • CHEBI:69880
  • Q27138223
  • Q27138223
  • Q27138223
  • CHEMBL1813868
  • CHEMBL1813868
  • CHEMBL1813868
  • 2-Butenoic acid, 2-methyl-, [8-(acetyloxy)-5-[2-(2,5-dihydro-5-oxo-3-furanyl)ethyl]octahydro-5,6-dimethylspiro[naphthalene-1(8aH),2'-oxiran]-8a-yl]methyl ester, (2E)-
  • 2-Butenoic acid, 2-methyl-, [8-(acetyloxy)-5-[2-(2,5-dihydro-5-oxo-3-furanyl)ethyl]octahydro-5,6-dimethylspiro[naphthalene-1(8aH),2'-oxiran]-8a-yl]methyl ester, (2E)-
  • 2-Butenoic acid, 2-methyl-, [8-(acetyloxy)-5-[2-(2,5-dihydro-5-oxo-3-furanyl)ethyl]octahydro-5,6-dimethylspiro[naphthalene-1(8aH),2'-oxiran]-8a-yl]methyl ester, (2E)-
  • NSC635594
  • NSC635594
  • NSC635594
  • [4-acetoxy-1,2-dimethyl-1-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[decalin-5,2'-oxirane]-4a-yl]methyl (E)-2-methylbut-2-enoate
  • [4-acetoxy-1,2-dimethyl-1-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[decalin-5,2'-oxirane]-4a-yl]methyl (E)-2-methylbut-2-enoate
  • [4-acetoxy-1,2-dimethyl-1-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[decalin-5,2'-oxirane]-4a-yl]methyl (E)-2-methylbut-2-enoate
物化性质
实验特性
LogP 4.29250
PSA 91.43000
折射率 1.54
沸点 592°C at 760 mmHg
闪点 251°C
颜色与性状 Powder
密度 1.18
计算特性
精确分子量 474.26200
氢键供体数量 0
氢键受体数量 7
可旋转化学键数量 9
同位素质量 474.261754
重原子数量 34
复杂度 920
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 1
确定化学键立构中心数量 1
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) 4.1
拓扑分子极性表面积 91.4
专业数据库参考
PubChemId 6442457
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