76376-57-3 ((17-methoxy-coryn-16-ene-16-carboxylic acid methyl ester)

CAS号:
76376-57-3
英文名称:
17-methoxy-coryn-16-ene-16-carboxylic acid methyl ester
分子式:
C22H28N2O3
分子量:
368.469326019287

17-methoxy-coryn-16-ene-16-carboxylic acid methyl ester(76376-57-3)名称与标识符

名称

英文别名:
17-methoxy-coryn-16-ene-16-carboxylic acid methyl ester;Dihydrocorynantheine;Dihydro-corynantheine;Hirsutin;Hirsutine;17,18-Seco-3.beta.-yohimban-16-carboxylic acid, 16,17-didehydro-17-methoxy-, methyl ester, (E)-;HY-N2193;Corynan-16-carboxylic acid, 16,17-didehydro-17-methoxy-, methyl ester, (3-beta,16E)-;UNII-W596OF93C7;17,18-SECO-3beta-YOHIMBAN-16-CARBOXYLIC ACID, 16,17-DIDEHYDRO-17-METHOXY-, METHYL ESTER, (E)-;INDOLO(2,3-A)QUINOLIZINE-2-ACETIC ACID, 3-ETHYL-1,2,3,4,6,7,12,12B-OCTAHYDRO-.ALPHA.-(METHOXYMETHYLENE)-, METHYL ESTER, (.ALPHA.E,2S,3R,12BR)-;hirsutine, (3beta,16E)-isomer;(E)-16,17-Didehydro-17-methoxy-17,18-seco-3-beta-yohimban-16-carboxylic acid methyl ester;CHEMBL327134;DA-54004;AC-34492;AKOS040760133;17,18-Seco-3-beta-yohimban-16-carboxylic acid, 16,17-didehydro-17-methoxy-, methyl ester, (E)-;W596OF93C7;CS-0019501;Q15614855;CORYNAN-16-CARBOXYLIC ACID, 16,17-DIDEHYDRO-17-METHOXY-, METHYL ESTER, (3beta,16E)-;FH146850;Corynan-16-carboxylic acid, 16,17-didehydro-17-methoxy-, methyl ester, (3.beta.,16E)-;INDOLO(2,3-A)QUINOLIZINE-2-ACETIC ACID, 3-ETHYL-1,2,3,4,6,7,12,12B-OCTAHYDRO-alpha-(METHOXYMETHYLENE)-, METHYL ESTER, (alphaE,2S,3R,12BR)-;7729-23-9;C16972;DTXSID801045724;BDBM50396011;methyl (E)-2-[(2S,3R,12bR)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate;MS-25915;76376-57-3;

标识符

InChIKey:
NMLUOJBSAYAYEM-AZQGJTAVSA-N
Inchi:
1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20+/m0/s1
SMILES:
O(C)C(/C(=C/OC)/[C@H]1C[C@@H]2C3=C(C4C=CC=CC=4N3)CCN2C[C@@H]1CC)=O

17-methoxy-coryn-16-ene-16-carboxylic acid methyl ester(76376-57-3)物化性质

计算特性

  • 精确分子量 : 368.20999276Da
  • 氢键供体数量 : 1
  • 氢键受体数量 : 4
  • 可旋转化学键数量 : 5
  • 同位素质量 : 368.20999276Da
  • 重原子数量 : 27
  • 复杂度 : 578
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 3
  • 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) : 3.4
  • 拓扑分子极性表面积 : 54.6Ų

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