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O-去甲奎宁 | 524-63-0

O-去甲奎宁
4-[(R)-hydroxy-[(1S,2S,4S,5R)-5-vinylquinuclidin-2-yl]methyl]quinolin-6-ol
524-63-0
C19H22N2O2
310.39018
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:O-去甲奎宁结构式
92792
名称和标识符
MDL MFCD28902416
InChIKey VJFMSYZSFUWQPZ-BPBOJLQBSA-N
Inchi InChI=1S/C19H22N2O2/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17/h2-5,7,10,12-13,18-19,22-23H,1,6,8-9,11H2/t12-,13?,18-,19+/m0/s1
SMILES C=C[C@H]1CN2CCC1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)O)O
别名信息
- 中文别名 -
  • 铜色树碱
  • 銅色樹鹼
  • (8α,9R)-奎宁-6',9-二醇
  • O-去甲奎宁
- 英文别名 -
  • Cinchonan-6',9-diol, (8a,9R)-
  • O-Desmethyl Quinine
  • (8alpha,9R)-cinchonan-6',9-diol
  • (8α,9R)-Cinchonan-6',9-diol
  • (9R)-cinchonan-6',9-diol
  • 6'-Hydroxycinchonidine
  • Cupreine
  • 4-[(R)-hydroxy-[(1S,2S,4S,5R)-5-vinylquinuclidin-2-yl]methyl]quinolin-6-ol
  • UNII-73J76E056V
  • EINECS 208-363-9
  • E73950
  • NS00042836
  • (8.ALPHA.,9R)-CINCHONAN-6',9-DIOL
  • O-DEMETHYLQUININE
  • 4-((R)-Hydroxy((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methyl)quinolin-6-ol
  • 73J76E056V
  • ultraquinine
  • O6'-DEMETHYLQUININE
  • Cuprein
  • SCHEMBL2332994
  • CUPREINE [MI]
  • (8,9R)-Cinchonan-6',9-diol
  • BS-49632
  • DTXSID30878416
  • CINCHONAN-6',9-DIOL, (8.ALPHA.,9R)-
  • 524-63-0
  • DESMETHYLQUININE
  • SCHEMBL2332996
  • SCHEMBL2332996
  • Q27103785
  • Q27103785
  • SCHEMBL23455144
  • SCHEMBL23455144
  • CHEBI:28582
  • CHEBI:28582
  • DTXSID00871737
  • DTXSID00871737
  • FT-0666196
  • FT-0666196
  • FT-0666197
  • FT-0666197
  • SCHEMBL17335795
  • SCHEMBL17335795
  • SCHEMBL15543585
  • SCHEMBL15543585
  • cinchonan-6',9-diol
  • cinchonan-6',9-diol
  • O-Desmethylquinidine
  • O-Desmethylquinidine
  • MFCD09842542
  • MFCD09842542
  • (9S)-Cinchonan-6',9-diol
  • (9S)-Cinchonan-6',9-diol
  • (8alpha,9R)-Cinchonan-6 inverted exclamation mark ,9-diol
  • (8alpha,9R)-Cinchonan-6 inverted exclamation mark ,9-diol
  • (8alpha,9R)-Cinchonan-6',9-diol
  • (8alpha,9R)-Cinchonan-6',9-diol
  • SY224001
  • SY224001
  • 4-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol
  • 4-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol
  • VJFMSYZSFUWQPZ-BPBOJLQBSA-N
  • VJFMSYZSFUWQPZ-BPBOJLQBSA-N
  • AKOS030242372
  • AKOS030242372
  • C06530
  • C06530
  • 4-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol
  • 4-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol
  • 4-[(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol
  • 4-[(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol
  • O-Demethylquinine
  • O6'-Demethylquinine
  • Desmethylquinine
  • Ultraquinine
物化性质
实验特性
LogP 2.80810
PSA 56.59000
折射率 1.5600 (estimate)
沸点 450.55°C (rough estimate)
熔点 >171°C (dec.)
蒸气压 0.0±1.4 mmHg at 25°C
闪点 265°C
颜色与性状 No data avaiable
酸度系数(pKa) 6.57(at 25℃)
比旋光度 D17 -176°
密度 1.1396 (rough estimate)
计算特性
精确分子量 310.168
氢键供体数量 2
氢键受体数量 4
可旋转化学键数量 3
同位素质量 310.168
重原子数量 23
复杂度 443
同位素原子数量 0
确定原子立构中心数量 4
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) 2.6
拓扑分子极性表面积 56.6A^2
相关文献
专业数据库参考
PubChemId 92792
化合物详情(旧版)

SMILES

C=C[C@@H]1C2C[C@H](N(CC2)C1)[C@H](O)C3=C4C(C=CC(O)=C4)=NC=C3

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