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雷公藤次碱 | 11088-09-8

雷公藤次碱
Wilforine
11088-09-8
C43H49NO18
867.8451
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:雷公藤次碱结构式
601100
雷公藤次碱价格
简介
Wilforine 是一倍半萜吡啶化合物,抗肺纤维化活性的天然化合物。
名称和标识符
MDL MFCD01726768
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
别名信息
- 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
  • Wilforine
  • NS00067863
  • 11088-09-8
  • HY-N0899
  • [20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate
  • 1ST40321
  • MS-31603
  • CS-3765
  • AC-34427
  • DTXSID201019937
  • S0921
  • 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)-
  • (8alpha)-8-(Acetyloxy)-O2-benzoyl-O2-deacetyl-8-deoxoevonimine
  • CHEBI:132150
  • 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)-
  • 8YV57M7EYI
  • Q27225444
  • (1S,3R,15S,18S,19R,20R,21R,22S,23R,24R,25R,26S)-20,22,23,25-tetraacetoxy-21-(acetoxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0(1,21).0(3,24).0(7,12)]hexacosa-7,9,11-trien-19-yl benzoate
  • CHEMBL502742
  • [(1S,3R,15S,18S,19R,20R,21R,22S,23R,24R,25R,26S)-20,22,23,25-Tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate
  • AKOS037514917
  • EVONIMINE, 8-(ACETYLOXY)-O2-BENZOYL-O2-DEACETYL-8-DEOXO-, (8.ALPHA.)-
物化性质
实验特性
LogP 2.15650
PSA 252.75000
沸点 871.5±65.0 °C at 760 mmHg
熔点 158-163 ºC
蒸气压 0.0±0.3 mmHg at 25°C
闪点 480.9±34.3 °C
颜色与性状 Powder
密度 1.41
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
生产方法和用途
用途 1、雷公藤次碱具有杀虫,抗肿瘤,抗炎的作用。
相关文献
专业数据库参考
PubChemId 601100
参考资料
Reaxys RN
化合物详情(旧版)

SMILES

CC(=O)OC[C@]12[C@@]34C(O)(C)[C@@H](OC(=O)[C@@H](C)CCC5=C(C=CC=N5)C(=O)OC[C@@](O4)(C)[C@H]([C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]3OC(C)=O)[C@H](OC(=O)C6=CC=CC=C6)[C@@H]1OC(C)=O

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