新藤黄酸 | 93772-31-7

新藤黄酸
中文名称:新藤黄酸
英文名称:Gambogenic acid
CAS No.:93772-31-7
分子式:C38H46O9 分子量:646.7665
名称和标识符
  • InChIKey:BLDWFKHVHHINGR-HVXYSXQHSA-N
  • Inchi:1S/C38H46O9/c1-19(2)10-9-14-36(8)18-25(39)27-30(41)28-29(40)24-16-22-17-26-35(6,7)47-37(33(22)42,15-13-21(5)34(43)44)38(24,26)46-32(28)23(31(27)45-36)12-11-20(3)4/h10-11,13,16,22,25-26,39,41H,9,12,14-15,17-18H2,1-8H3,(H,43,44)/b21-13+/t22-,25?,26?,36-,37?,38-/m1/s1
  • SMILES:O1C(C([H])([H])[H])(C([H])([H])[H])C2([H])C([H])([H])[C@@]3([H])C([H])=C4C(C5C(=C6C([H])(C([H])([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])/C(/[H])=C(\C([H])([H])[H])/C([H])([H])[H])OC6=C(C([H])([H])/C(/[H])=C(\C([H])([H])[H])/C([H])([H])[H])C=5O[C@@]24C1(C([H])([H])/C(/[H])=C(/C(=O)O[H])\C([H])([H])[H])C3=O)O[H])O[H])=O
中文别名
  • 新藤黄酸
  • 新藤黄酸 Neogambogic acid
  • 新藤黄酸对照品
英文别名
  • 2-Butenoic acid,4-[3a,4,5,7,10,11-hexahydro-8,9-dihydroxy-3,3,11-trimethyl-13-(3-methyl-2-buten-1-yl)-11-(4-methyl-3-penten-1-yl)-7,15-dioxo-1,5-methano-1H,3H,9H-furo[3,4-g]pyrano[3,2-b]xanthen-1-yl]-2-methyl-
  • Neogambogic acid
  • neo-gambogic acid
  • 2-Butenoic acid,4-(3a,4,5,7,10,11-hexahydro-8,9-dihydroxy-3,3,11-trimethyl-13-(3-methyl-2-butenyl)-11-(4-methyl-3-pentenyl)-7,15-dioxo-1,5-methano-1H,3H,9H-furo(3,4-g)pyrano(3,2-b)xanthen-1-yl)-2-methyl
  • V1982
  • 4-[3a,4,5,7,10,11-Hexahydro-8,9-dihydroxy-3,3,11-trimethyl-13-(3-methyl-2-buten-1-yl)-11-(4-methyl-3-penten-1-yl)-7,15-dioxo-1,5-methano-1H,3H,9H-furo[3,4-g]pyrano[3,2-b]xanthen-1-yl]-2-methyl-2-butenoic acid
  • (E)-4-[(2S,8R,17S)-10,12-Dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-
计算特性
  • 精确分子量:646.31400
  • 氢键供体数量:3
  • 氢键受体数量:9
  • 可旋转化学键数量:8
  • 同位素质量:646.31418304 g/mol
  • 重原子数量:47
  • 复杂度:1480
  • 同位素原子数量:0
  • 确定原子立构中心数量:0
  • 不确定原子立构中心数量:6
  • 确定化学键立构中心数量:0
  • 不确定化学键立构中心数量:1
  • 共价键单元数量:1
  • 疏水参数计算参考值(XlogP):6.3
  • 拓扑分子极性表面积:140
  • 分子量:646.8
实验特性
  • LogP:6.64960
  • PSA:139.59000
  • 颜色与性状:Yellow cryst.
  • 密度:1.32