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雷公藤春碱 | 37239-48-8

雷公藤春碱结构式图片|37239-48-8结构式图片
雷公藤春碱
Wilfortrine
37239-48-8
C41H47NO20
873.8066
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:雷公藤春碱结构式
73321
雷公藤春碱价格
简介
Wilfortrine 是一种生物活性倍半萜生物碱。Wilfortrine 表现出免疫抑制作用。Wilfortrine 还可以抑制小鼠白血病细胞的生长,并具有抗 HIV 活性。
名称和标识符
MDL MFCD01726770
InChIKey JOKOHWLSQAZHFX-UYZOMEJUSA-N
Inchi 1S/C41H47NO20/c1-19(43)54-18-40-32(58-22(4)46)28(56-20(2)44)27-30(57-21(3)45)41(40)39(8,52)31(29(33(40)59-23(5)47)60-34(48)24-12-15-53-16-24)61-36(50)37(6,51)13-11-26-25(10-9-14-42-26)35(49)55-17-38(27,7)62-41/h9-10,12,14-16,27-33,51-52H,11,13,17-18H2,1-8H3/t27-,28-,29+,30-,31+,32-,33+,37-,38+,39+,40-,41-/m1/s1
SMILES O1[C@@]2(C([H])([H])[H])C([H])([H])OC(C3C([H])=C([H])C([H])=NC=3C([H])([H])C([H])([H])[C@](C([H])([H])[H])(C(=O)O[C@@]3([H])[C@@]([H])([C@@]([H])([C@@]4(C([H])([H])OC(C([H])([H])[H])=O)[C@@]([H])([C@@]([H])([C@]2([H])[C@]([H])([C@]14[C@@]3(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(C1=C([H])OC([H])=C1[H])=O)O[H])=O
别名信息
- 中文别名 -
  • 雷公藤春碱
  • 雷公藤春碱,Wilfortrine
- 英文别名 -
  • 3-Furancarboxylic acid,(8R,9R,10R,11S,12R,13R,14R,15S,21S,22S,23R)-10,13,22,23-tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-7,8,9,10,12,13,14,15,17,18,19,20-dodecahydro-18,21-dihydroxy-8,18,21-trimethyl-5,17-dioxo-8,11-epoxy-9,12-ethano-11,15-methano-5H,11H-[1,9]dioxacyclooctadecino[4,3-b]pyridin-14-ylester
  • Wilfortrine
  • 3-Furancarboxylic acid,(8R,9R,10R,11S,12R,13R,14R,15S,21S,22S,23R)-10,13,22,23-tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-7,8
  • 3-Furancarboxylic acid,(8R,9R,10R,11S,12R,13R,14R,15S,21S,22S,23R)-10,13,22,23-tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-7,8,9,10,12,13,14,15,17,18,19,20-dodecahydro-18,21-dihydroxy-8,18,21-trimethyl
  • Wilfortrin
  • [(1R,3R,15R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-15,
  • 4-27-00-06848 (Beilstein Handbook Reference)
  • 4-27-00-06848 (Beilstein Handbook Reference)
  • DTXSID601045704
  • DTXSID601045704
  • [tetraacetoxy-(acetoxymethyl)-dihydroxy-trimethyl-dioxo-[?]yl] furan-3-carboxylate
  • [tetraacetoxy-(acetoxymethyl)-dihydroxy-trimethyl-dioxo-[?]yl] furan-3-carboxylate
  • 3-Furancarboxylic acid, (8R,9R,10R,11S,12R,13R,14R,15S,21S,22S,23R)-10,13,22,23-tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-7,8,9,10,12,13,14,15,17,18,19,20-dodecahydro-18,21-dihydroxy-8,18,21- trimethyl-5,17-dioxo-8,11-epoxy-9,12-ethano-11,15-methano-5H,11H-[1,9]dioxacyclooctadecino[4,3-b]pyridin-14-yl ester
  • 3-Furancarboxylic acid, (8R,9R,10R,11S,12R,13R,14R,15S,21S,22S,23R)-10,13,22,23-tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-7,8,9,10,12,13,14,15,17,18,19,20-dodecahydro-18,21-dihydroxy-8,18,21- trimethyl-5,17-dioxo-8,11-epoxy-9,12-ethano-11,15-methano-5H,11H-[1,9]dioxacyclooctadecino[4,3-b]pyridin-14-yl ester
  • Evonimine, 8-(acetyloxy)-O(sup 2)-deacetyl-8-deoxo-O(sup 2)-(3-furanylcarbonyl)-26-hydroxy-, (8-alpha)-
  • Evonimine, 8-(acetyloxy)-O(sup 2)-deacetyl-8-deoxo-O(sup 2)-(3-furanylcarbonyl)-26-hydroxy-, (8-alpha)-
  • UNII-9MVG0T4LUI
  • UNII-9MVG0T4LUI
  • [(1S,3R,18S,19R,20R,21R,22S,23R,24R,25R)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-15,26-dihydroxy-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] furan-3-carboxylate
  • [(1S,3R,18S,19R,20R,21R,22S,23R,24R,25R)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-15,26-dihydroxy-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] furan-3-carboxylate
  • 1ST162609
  • 1ST162609
  • 37239-48-8
  • 37239-48-8
  • 9MVG0T4LUI
  • 9MVG0T4LUI
  • Q15634185
  • Q15634185
  • BRN 0078296
  • BRN 0078296
  • 3-FURANCARBOXYLIC ACID, (8R,9R,10R,11S,12R,13R,14R,15S,18R,21S,22S,23R)-10,13,22,23-TETRAKIS(ACETYLOXY)-12-((ACETYLOXY)METHYL)-7,8,9,10,12,13,14,15,17,18,19,20-DODECAHYDRO-18,21-DIHYDROXY-8,18,21-TRIMETHYL-5,17-DIOXO-8,11-EPOXY-9,12-ETHANO-11,15-METHANO-5H,11H-(1,9)DIOXACYCLOOCTADECINO(4,3-B)PYRIDIN-14-YL ESTER
  • 3-FURANCARBOXYLIC ACID, (8R,9R,10R,11S,12R,13R,14R,15S,18R,21S,22S,23R)-10,13,22,23-TETRAKIS(ACETYLOXY)-12-((ACETYLOXY)METHYL)-7,8,9,10,12,13,14,15,17,18,19,20-DODECAHYDRO-18,21-DIHYDROXY-8,18,21-TRIMETHYL-5,17-DIOXO-8,11-EPOXY-9,12-ETHANO-11,15-METHANO-5H,11H-(1,9)DIOXACYCLOOCTADECINO(4,3-B)PYRIDIN-14-YL ESTER
  • FS-7510
  • FS-7510
  • WILFORTRIN
  • WILFORTRIN
  • CHEMBL4207211
  • CHEMBL4207211
  • EVONIMINE, 8-(ACETYLOXY)-O2-DEACETYL-8-DEOXO-O2-(3-FURANYLCARBONYL)-26-HYDROXY-, (8.ALPHA.)-
  • EVONIMINE, 8-(ACETYLOXY)-O2-DEACETYL-8-DEOXO-O2-(3-FURANYLCARBONYL)-26-HYDROXY-, (8.ALPHA.)-
  • FT-0775637
  • FT-0775637
  • AKOS040760755
  • AKOS040760755
  • [20,22,23,25-Tetraacetyloxy-21-(acetyloxymethyl)-15,26-dihydroxy-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] furan-3-carboxylate
  • [20,22,23,25-Tetraacetyloxy-21-(acetyloxymethyl)-15,26-dihydroxy-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] furan-3-carboxylate
  • JOKOHWLSQAZHFX-UHFFFAOYSA-N
  • JOKOHWLSQAZHFX-UHFFFAOYSA-N
  • CID 73321
  • CID 73321
物化性质
实验特性
LogP 0.86440
PSA 286.12000
熔点 237.5-238.0 ºC
溶解度 Very 微溶 (0.3 g/L) (25 ºC),
颜色与性状 Powder
密度 1.46±0.1 g/cm3 (20 ºC 760 Torr),
计算特性
精确分子量 873.26900
氢键供体数量 2
氢键受体数量 21
可旋转化学键数量 14
同位素质量 873.26914289g/mol
重原子数量 62
复杂度 1840
同位素原子数量 0
确定原子立构中心数量 10
不确定原子立构中心数量 2
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) 0.3
拓扑分子极性表面积 286
专业数据库参考
PubChemId 73321
化合物详情(旧版)

SMILES

C1=CC(=CO1)C(=O)O[C@@H]2[C@H](OC(C)=O)[C@]3(COC(C)=O)[C@@]45C(O)(C)[C@H]2OC(=O)C(O)(C)CCC6=C(C=CC=N6)C(=O)OC[C@@](O5)(C)[C@H]([C@@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]4OC(C)=O

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