122587-83-1 (筋骨草素G1,Ajugamarin G1)

CAS号:
122587-83-1
中文名称:
筋骨草素G1
英文名称:
Ajugamarin G1
分子式:
C34H48O11
分子量:
632.738331794739

筋骨草素G1(122587-83-1)名称与标识符

名称

中文别名:
筋骨草素G1;
英文别名:
2-Butenoic acid,2-methyl-,(1R,4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[(2S)-2-(2,5-dihydro-5-oxo-3-furanyl)-2-[(2S)-2-methyl-1-oxobutoxy]ethyl]octahydro-5,6-dimethylspiro[naphthalene-1(2H),2'-oxiran]-4-ylester, (2E)-;Ajugamarin G1;[(1S)-2-[(1S,2R,4S,4aR,8R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxyspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl];2-Butenoic acid,2-methyl-,(1R,4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[(2S)-2-(2,5-dihydro-5-oxo-3-furany;2-Butenoic acid,2-methyl-,(1R,4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[(2S)-2-(2,5-dihydro-5-oxo-3-furanyl)-2-[(2S)-2-methyl-1-oxobutoxy]ethyl]octahydro-5,6-dimethylspiro[naphthale;[(1S)-2-[(1S,2R,4S,4aR,8R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxyspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl;Ajugamarin F 4;Butanoic acid,2-methyl-,2-(8-(acetyloxy)-8a-((acetyloxy)methyl)octahydro-5,6-dimethylspiro(naphthalene-1(2H),2'-oxiran)-5-yl)-1-(2,5-dihydro-5-oxo-3-furanyl)ethyl ester,(1R-(1alpha,4abeta,5beta(S*(S*)),6alpha,8alpha,8aalpha));Q27138219;(1R,4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-5-[(2S)-2-{[(2S)-2-methylbutanoyl]oxy}-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]octahydro-2H-spiro[naphthalene-1,2'-oxiran]-4-yl (2E)-2-methylbut-2-enoate;122587-83-1;2-Butenoic acid, 2-methyl-, (1R,4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[(2S)-2-(2,5-dihydro-5-oxo-3-furanyl)-2-[(2S)-2-methyl-1-oxobutoxy]ethyl]octahydro-5,6-dimethylspiro[naphthalene-1(2H),2'-oxiran]-4-yl ester, (2E)-;CHEBI:69877;CHEMBL2269698;DTXSID601098034;[(1S)-2-[(1S,2R,4S,4aR,5R,8R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxyspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] (2S)-2-methylbutanoate;Ajugamarin G 1;[(1S)-2-[(1S,2R,4S,4aR,8R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxyspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] (2S)-2-methylbutanoate;2-Butenoic acid, 2-methyl-, 8-(acetyloxy)-8a-((acetyloxy)methyl)-5-(2-(2,5-dihydro-5-oxo-3-furanyl)-2-(2-methyl-1-oxobutoxy)ethyl)octahydro-5,6-dimethylspiro(naphthalene-1(2H),2'-oxiran)-4-yl ester, (1R-(1alpha,4beta(E),4abeta,5beta(S*(S*)),6alpha,8alpha,8aalpha))-;

标识符

InChIKey:
JTNPKPFJZRMAJE-OMMMTVEPSA-N
Inchi:
1S/C34H48O11/c1-9-19(3)30(38)44-25-11-12-33(17-42-33)34(18-41-22(6)35)27(43-23(7)36)13-21(5)32(8,29(25)34)15-26(24-14-28(37)40-16-24)45-31(39)20(4)10-2/h9,14,20-21,25-27,29H,10-13,15-18H2,1-8H3/b19-9+/t20-,21+,25+,26-,27-,29+,32-,33?,34+/m0/s1
SMILES:
O1CC21CC[C@H]([C@@H]1[C@@](C)(C[C@@H](C3=CC(=O)OC3)OC([C@@H](C)CC)=O)[C@H](C)C[C@@H]([C@@]21COC(C)=O)OC(C)=O)OC(/C(=C/C)/C)=O

筋骨草素G1(122587-83-1)物化性质

实验特性

  • LogP : 4.40190
  • PSA : 144.03000
  • 折射率 : 1.534
  • 沸点 : 691.1°Cat760mmHg
  • 熔点 : 165-167 ºC (ethanol )
  • 闪点 : 282.7°C
  • 溶解度 : 几乎不溶 (0.037 g/L) (25 ºC),
  • 颜色与性状 : Powder
  • 密度 : 1.21±0.1 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 632.32000
  • 氢键供体数量 : 0
  • 氢键受体数量 : 11
  • 可旋转化学键数量 : 15
  • 同位素质量 : 632.319662
  • 重原子数量 : 45
  • 复杂度 : 1270
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 8
  • 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) : 4.2
  • 拓扑分子极性表面积 : 144

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