482-85-9 ((?)-异利舍平,Yohimban-16-carboxylicacid, 11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (16b,17a,18b,20a)-)

CAS号:
482-85-9
中文名称:
(?)-异利舍平
英文名称:
Yohimban-16-carboxylicacid, 11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (16b,17a,18b,20a)-
分子式:
C33H40N2O9
分子量:
608.678709983826

(?)-异利舍平(482-85-9)名称与标识符

名称

中文别名:
(-)-异利舍平;()-异利舍平;(?)-异利舍平;
英文别名:
Yohimban-16-carboxylicacid, 11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (16b,17a,18b,20a)-;3-Epireserpine;3-ISORESERPINE;(-)-3-isoreserpine;(-)-ISORESERPINE;11,17-dimethoxy-18-(3,4,5-trimethoxy-benzoyloxy)-yohimbane-16-carboxylic acid meth;20alpha-Yohimban-16beta-carboxylic acid, 18beta-hydroxy-11,17alpha-dimethoxy-, methyl ester, 3,4,5-trimethoxybenzoate (ester) (8ci);Isoreserpin;Isoreserpine;Nsc 80138;Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-((3,4,5-trimethoxybenzoyl)oxy)-, methyl ester, (16beta,17alpha,18beta,20alpha)- (9ci);KBio2_005480;482-85-9;20alpha-Yohimban-16beta-carboxylic acid, 18beta-hydroxy-11,17alpha-dimethoxy-, methyl ester, 3,4,5-trimethoxybenzoate (ester);BSPBio_002712;KBio2_002912;KBio1_000200;CCG-39604;DivK1c_000200;AKOS040752126;KBioSS_000344;Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-((3,4,5-trimethoxybenzoyl)oxy)-, methyl ester, (16beta,17alpha,18beta,20alpha)-;methyl (1S,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;SMP1_000292;Spectrum_000004;BCBcMAP01_000242;NINDS_000200;Spectrum3_001236;HMS500J22;DTXSID50858952;R0007;EN300-19736137;SPECTRUM300534;SPBio_001639;KBio2_000344;Spectrum2_001770;BRD-K37080523-001-01-0;CHEBI:92652;Spectrum5_000924;CHEMBL388848;Q27164362;NSC80138;KBio3_002212;(1S,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[oxo-(3,4,5-trimethoxyphenyl)methoxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester;SCHEMBL731599;methyl (1S,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate;methyl dimethoxy-(3,4,5-trimethoxybenzoyl)oxy-[?]carboxylate;IDI1_000200;

标识符

MDL:
MFCD00075371
InChIKey:
QEVHRUUCFGRFIF-VPHNHGCZSA-N
Inchi:
1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24+,27-,28+,31+/m1/s1
SMILES:
O(C)[C@H]1[C@@H](C[C@@H]2CN3CCC4C5C=CC(=CC=5NC=4[C@@H]3C[C@@H]2[C@@H]1C(=O)OC)OC)OC(C1C=C(C(=C(C=1)OC)OC)OC)=O

(?)-异利舍平(482-85-9)物化性质

实验特性

  • LogP : 4.10900
  • PSA : 117.78000
  • 折射率 : 1.619
  • 沸点 : 700.1°Cat760mmHg
  • 熔点 : 148-155 °C(lit.)
  • 闪点 : 377.2°C
  • 颜色与性状 : Solid powder
  • 密度 : 1.32

计算特性

  • 精确分子量 : 608.27300
  • 氢键供体数量 : 1
  • 氢键受体数量 : 11
  • 可旋转化学键数量 : 10
  • 同位素质量 : 608.273
  • 重原子数量 : 44
  • 复杂度 : 1000
  • 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 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 4
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 118

(?)-异利舍平(482-85-9)安全信息

(?)-异利舍平(482-85-9)相关文献

(?)-异利舍平(482-85-9)参考资料

Reaxys RN:
PubChem CID: