1936-17-0 (N-Methyl-3'-hydroxycoclaurine,(S)-3'-Hydroxy-N-methylcoclaurine)

CAS号:
1936-17-0
中文名称:
N-Methyl-3'-hydroxycoclaurine
英文名称:
(S)-3'-Hydroxy-N-methylcoclaurine
分子式:
C18H21NO4
分子量:
315.3636

N-Methyl-3'-hydroxycoclaurine(1936-17-0)名称与标识符

名称

英文别名:
(S)-3'-Hydroxy-N-methylcoclaurine;3'-Hydroxy-N-methyl-(S)-coclaurine;(S)-3-hydroxy-N-methylcoclaurine;3'-hydroxy-(S)-N-methylcoclaurine;1,2-Benzenediol, 4-[[(1S)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl]methyl]-;4-{[(1S)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}benzene-1,2-diol;C05202;3'-Hydroxy-N-methylcoclaurine;4-[[(1S)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzene-1,2-diol;CHEBI:17079;Q27102201;1936-17-0;SCHEMBL18179207;DTXSID601307746;

标识符

InChIKey:
DAUPWJBRVZCBQB-AWEZNQCLSA-N
Inchi:
1S/C18H21NO4/c1-19-6-5-12-9-18(23-2)17(22)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14,20-22H,5-7H2,1-2H3/t14-/m0/s1
SMILES:
O(C([H])([H])[H])C1=C(C([H])=C2C(=C1[H])C([H])([H])C([H])([H])N(C([H])([H])[H])[C@@]2([H])C([H])([H])C1C([H])=C([H])C(=C(C=1[H])O[H])O[H])O[H]

N-Methyl-3'-hydroxycoclaurine(1936-17-0)物化性质

计算特性

  • 精确分子量 : 315.14705815g/mol
  • 氢键供体数量 : 3
  • 氢键受体数量 : 5
  • 可旋转化学键数量 : 3
  • 同位素质量 : 315.14705815g/mol
  • 重原子数量 : 23
  • 复杂度 : 393
  • 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 : 0
  • 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) : 2.7
  • 拓扑分子极性表面积 : 73.2

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