39032-62-7 (异钩藤碱,Spiro[3H-indole-3,1'(5'H)-indolizine]-7'-aceticacid, 6'-ethyl-1,2,2',3',6',7',8',8'a-octahydro-a-(methoxymethylene)-2-oxo-,methyl ester, (aE,1'R,6'S,7'R,8'aR)-rel-)

CAS号:
39032-62-7
中文名称:
异钩藤碱
英文名称:
Spiro[3H-indole-3,1'(5'H)-indolizine]-7'-aceticacid, 6'-ethyl-1,2,2',3',6',7',8',8'a-octahydro-a-(methoxymethylene)-2-oxo-,methyl ester, (aE,1'R,6'S,7'R,8'aR)-rel-
分子式:
C22H28N2O4
分子量:
384.468726158142
植物源:

异钩藤碱(39032-62-7)名称与标识符

名称

中文别名:
异钩藤碱;
英文别名:
Spiro[3H-indole-3,1'(5'H)-indolizine]-7'-aceticacid, 6'-ethyl-1,2,2',3',6',7',8',8'a-octahydro-a-(methoxymethylene)-2-oxo-,methyl ester, (aE,1'R,6'S,7'R,8'aR)-rel-;Spiro[3H-indole-3,1'(5'H)-indolizine]-7'-aceticacid, 6'-ethyl-1,2,2',3',6',7',8',8'a-octahydro-a-(methoxymethylene)-2-oxo-,me;(7S,16E,20R)-16,17-Didehydro-17-methoxy-2-oxocorynoxan-16-carboxylic acid methyl ester;17-methoxy-2-oxo-corynox-16-ene-16-carboxylic acid methyl ester;7-Isorhynchophylline;7-Isorhyncophylline;ISORHYNCHOPHYLLINE (P);ISORHYNCHOPHYLLINE (RG);Isorhyncophylline;Rhynchophyllin;SUCROSE(USP)(RG);(+/-)-Isorhynchophylline;methyl 2-[(3S)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate;76-66-4;Rhynchophylline;39032-62-7;7-Isocorynoxine;methyl(E)-2-[(3R,6'S,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate;Mitrinermine;SMR000470794;MLS000728608;Isorhynchophylline;Corynoxine B;methyl(E)-2-[(3S,6'R,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate;MLSMR;Corynoxine;methyl(E)-2-[(3S,6'S,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate;methyl(E)-2-[(3R,6'R,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate;

标识符

InChIKey:
DAXYUDFNWXHGBE-PYTKWAODSA-N
Inchi:
1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/t14?,15?,19?,22-/m0/s1
SMILES:
O=C1[C@]2(C3C=CC=CC=3N1)CCN1CC(CC)C(C(=COC)C(=O)OC)CC12

异钩藤碱(39032-62-7)物化性质

实验特性

  • 密度 : 1.23

计算特性

  • 精确分子量 : 384.20490738g/mol
  • 氢键供体数量 : 1
  • 氢键受体数量 : 6
  • 可旋转化学键数量 : 5
  • 同位素质量 : 384.20490738g/mol
  • 重原子数量 : 28
  • 复杂度 : 663
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 1
  • 不确定原子立构中心数量 : 3
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 1
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 2.3
  • 拓扑分子极性表面积 : 67.9Ų

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