62-59-9 (西伐丁,Cevadine)

西伐丁(62-59-9)名称与标识符

名称

中文别名:
藜芦碱;塞凡定;瑟瓦定;西伐丁;
英文别名:
Cevane-3,4,12,14,16,17,20-heptol,4,9-epoxy-, 3-[(2Z)-2-methyl-2-butenoate], (3b,4a,16b)-;VERATRINE;VERATRINE(RG);(z)-te;3-(2-methyl-2-butenoate);Cevadene;cevadin;CEVADINE;62-59-9;4,12,14,16,17,20-Hexahydroxy-4,9-epoxycevan-3-yl 2-methylbut-2-enoate;FT-0701684;DTXSID50861603;NS00008468;CEVADINE [WHO-DD];Cevane-3,4,12,14,16,17,20-heptol, 4,9-epoxy-, 3-(2-methyl-2-butenoate), (3beta(Z),4alpha,16beta)-;EINECS 200-545-6;Spectrum5_000732;CEVADINE [MI];Cevane-3.beta.,4.beta.,12,14,16.beta.,17,20-heptol, 4,9-epoxy-, 3-(2-methylcrotonate), (Z)-;4-21-00-06820 (Beilstein Handbook Reference);Veratrine (crystallized) (VAN);NSC-93767;(Z)-4-alpha,9-Epoxycevane-3-beta,4,12,14,16-beta,17,20-heptol 3-(2-methyl-2-butenoate);IDI1_000856;BSPBio_003121;CHEMBL2163790;Cevane-3,4,12,14,16,17,20-heptol, 4,9-epoxy-, 3-((2Z)-2-methyl-2-butenoate), (3beta,4alpha,16beta)-;ERQ7M6C50B;NCGC00178282-02;AKOS040734629;CHEBI:184034;BRN 0072445;8051-02-3;Q27277329;Veratrine (crystallized);UNII-ERQ7M6C50B;[(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (Z)-2-methylbut-2-enoate;NSC 93767;HY-N12093;CEVANE-3,4,12,14,16,17,20-HEPTOL, 4,9-EPOXY-, 3-(2-METHYL-2-BUTENOATE), (3.BETA.(Z),4.ALPHA.,16.BETA.)-;Spectrum5_000608;Cevane-3-beta,4-beta,12,14,16-beta,17,20-heptol, 4,9-epoxy-, 3-(2-methylcrotonate), (Z)-;s3250;NCGC00178282-01;(3.BETA.,4.ALPHA.,16.BETA.)-4,9-EPOXYCEVANE-3,4,12,14,16,17,20-HEPTOL 3-((2Z)-2-METHYL-2-BUTENOATE);NSC93767;Cevane-3beta,4beta,12,14,16beta,17,20-heptol, 4,9-epoxy-, 3-(2-methylcrotonate), (Z)-;SCHEMBL117846;Cevane-3,4,12,14,16,17,20-heptol, 4,9-epoxy-, 3-((2Z)-2-methyl-2-butenoate), (3.beta.,4.alpha.,16.beta.)-;BSPBio_002258;CS-0891660;Cevane-3.beta.,4.beta.,12,14,16.beta.,17,20-heptol, 4,9-epoxy-, 3-((Z)-2-methylcrotonate), (Z)-;Caustic barley (Salt/Mix);.alpha.-Veratrine;DBUCFOVFALNEOO-HWBIYQLFSA-N;(3BETA,4ALPHA,16BETA)-4,9-EPOXYCEVANE-3,4,12,14,16,17,20-HEPTOL 3-((2Z)-2-METHYL-2-BUTENOATE);Cevadilla (Salt/Mix);Cevane-3beta,4beta,12,14,16beta,17,20-heptol, 4,9-epoxy-, 3-((Z)-2-methylcrotonate), (Z)-;DTXCID6032192;(Z)-4-.alpha.,9-Epoxycevane-3-.beta.,4,12,14,16-.beta.,17,20-heptol 3-(2-methyl-2-butenoate);alpha-Veratrine;DA-68562;Cevadine (6CI,7CI); Cevane-3,4,12,14,16,17,20-heptol, 4,9-epoxy-, 3-(2-methyl-2-butenoate), [3ss(Z),4a,16ss]-; Cevane-3ss,4ss,12,14,16ss,17,20-heptol, 4,9-epoxy-, 3-(2-methylcrotonate), (Z)- (8CI); Cevadin; NSC 93767; Cevane-3,4,12,14,16,17,20-heptol, 4,9-epox;((1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo(12.12.0.02,11.04,9.015,25.018,23.019,25)hexacosan-22-yl) (Z)-2-methylbut-2-enoate;DTXSID4058237;

标识符

InChIKey:
DBUCFOVFALNEOO-HWBIYQLFSA-N
Inchi:
1S/C32H49NO9/c1-6-18(3)25(35)41-24-11-12-26(4)19-8-9-20-28(37)13-23(34)31(39)21(29(28,38)16-30(20,26)42-32(19,24)40)15-33-14-17(2)7-10-22(33)27(31,5)36/h6,17,19-24,34,36-40H,7-16H2,1-5H3/b18-6-/t17-,19-,20-,21-,22-,23-,24-,26-,27+,28+,29+,30+,31-,32-/m0/s1
SMILES:
O1[C@@]2([C@H](CC[C@@]3(C)[C@@H]2CC[C@H]2[C@@]4(C[C@@H]([C@@]5([C@@](C)([C@@H]6CC[C@H](C)CN6C[C@H]5[C@@]4(C[C@]132)O)O)O)O)O)OC(/C(=C\C)/C)=O)O

西伐丁(62-59-9)物化性质

实验特性

  • LogP : 0.92910
  • PSA : 160.15000
  • 折射率 : 1.6310 (estimate)
  • 沸点 : 645.69°C (rough estimate)
  • 熔点 : 213.5 ºC (分解)
  • 溶解度 : 几乎不溶 (0.04 g/L) (25 ºC),
  • 比旋光度 : D20 +12.8° (c = 3.2 in alc)
  • 密度 : 1.41±0.1 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 591.34100
  • 氢键供体数量 : 6
  • 氢键受体数量 : 10
  • 可旋转化学键数量 : 3
  • 同位素质量 : 591.34073214g/mol
  • 重原子数量 : 42
  • 复杂度 : 1230
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 14
  • 不确定原子立构中心数量 : 0
  • 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) : 0.6
  • 拓扑分子极性表面积 : 160Ų

西伐丁(62-59-9)安全信息

西伐丁(62-59-9)国际标准相关数据

EINECS:
200-545-6

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