雷公藤次碱 | 11088-09-8

中文名称:雷公藤次碱
英文名称:Wilforine
CAS No.:11088-09-8
分子式:C43H49NO18 分子量:867.8451
名称和标识符
  • InChIKey:ZOCKGJZEUVPPPI-UHFFFAOYSA-N
  • Inchi:1S/C43H49NO18/c1-21-16-17-29-28(15-12-18-44-29)39(52)55-19-40(7)30-31(56-23(3)46)35(58-25(5)48)42(20-54-22(2)45)36(59-26(6)49)32(60-38(51)27-13-10-9-11-14-27)34(61-37(21)50)41(8,53)43(42,62-40)33(30)57-24(4)47/h9-15,18,21,30-36,53H,16-17,19-20H2,1-8H3
  • SMILES:O1C2(C([H])([H])[H])C([H])([H])OC(C3C([H])=C([H])C([H])=NC=3C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C(=O)OC3([H])C([H])(C([H])(C4(C([H])([H])OC(C([H])([H])[H])=O)C([H])(C([H])(C2([H])C([H])(C14C3(C([H])([H])[H])O[H])OC(C([H])([H])[H])=O)OC(C([H])([H])[H])=O)OC(C([H])([H])[H])=O)OC(C([H])([H])[H])=O)OC(C1C([H])=C([H])C([H])=C([H])C=1[H])=O)=O
  • BRN:0078156
中文别名
  • 雷公藤次碱
  • ★雷公藤次碱
  • 雷公藤次碱,wilforine,植物提取物,标准品,对照品
  • 雷公藤次碱对照品
  • 雷公藤次碱(标准品)
  • WILFORINE 雷公藤次碱
英文别名
  • 8,11-Epoxy-9,12-ethano-11,15-methano-5H,11H-[1,9]dioxacyclooctadecino[4,3-b]pyridine-5,17(18H)-dione,10,13,22,23-tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-14-(benzoyloxy)-7,8,9,10,12,13,14,15,19,20-decahydro-21-hydroxy-8,18,21-trimethyl-,(8R,9R,10R,11S,12S,13R,14R,15S,18S,21S,22S,23R)-
  • 8,11-Epoxy-9,12-ethano-11,15-methano-5H,11H-[1,9]dioxacyclooctadecino[4,3-b]pyridine-5,17(18H)...
  • WILFORINE
  • 26-Deoxywilfordine
  • (8R,9R,10R,11S,12S,13R,14R,15S,18S,21S,22S,23R)-10,13,22,23-Tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-14-(benzoyloxy)-7,8,9,10,12,13,14,15,19,20-decahydro-21-hydroxy-8,18,21-trimethyl-8,11-epoxy-9,12-ethano-11,15-methano-5H,11H-[1,9]dioxacyclooctadecino[4,3-b]pyridine-5,17(18H)-dione
  • [ "" ]
  • (8α)-8-(Acetyloxy)-2-O-benzoyl-2-O-deacetyl-8-deoxoevonimine
  • Evonimine, 8-(acetyloxy)-O2-benzoyl-O2-deacetyl-8-deoxo-, (8α)-
  • (8R,9R,10R,11S,12S,13R,14R,15S,18S,21S,22S,23R)-10,13,22,23-Tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-14-(benzoyloxy)-7,8,9,10,12,13,14,15,19,20-decahydro-21-hydroxy-8,18,21-trimethyl-8,11-epoxy-9,12-ethano-11,15-m
  • 8,11-Epoxy-9,12-ethano-11,15-methano-5H,11H-[1,9]dioxacyclooctadecino[4,3-b]pyridine-5,17(18H)-dione,10,13,22,23-tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-14-(benzoyloxy)-7,8,9,10,12,13,14,15,19,20-decahydro-21-hydroxy-8,18,21-trimethyl-,(8R,9R,10R,11S,1
  • [(1S,3R,15S,18S,19R,20R,21R,22S,23R,25R,26S)-20,22,23,25-Tetraacetyloxy-21-(acetyloxymethyl)-26-hydr
  • Evonimine, 8-(acetyloxy)-O(sup 2)-benzoyl-O(sup 2)-deacetyl-8-deoxo-, (8-alpha)-
  • ZOCKGJZEUVPPPI-UHFFFAOYSA-N
  • BCP26009
计算特性
  • 精确分子量:867.29500
  • 氢键供体数量:1
  • 氢键受体数量:19
  • 可旋转化学键数量:14
  • 同位素质量:867.29496371 g/mol
  • 重原子数量:62
  • 复杂度:1800
  • 同位素原子数量:0
  • 确定原子立构中心数量:11
  • 不确定原子立构中心数量:1
  • 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):2.2
  • 拓扑分子极性表面积:253
  • 分子量:867.8
实验特性
  • LogP:2.15650
  • PSA:252.75000
  • 熔点:158-163 ºC
  • 颜色与性状:Powder
  • 密度:1.41