642-18-2 (鸭脚木碱,鸡骨常山碱,Alstonine)

CAS号:
642-18-2
中文名称:
鸭脚木碱,鸡骨常山碱
英文名称:
Alstonine
分子式:
C21H20N2O3
分子量:
348.395105361938
简介:
Alstonine 是一种植物性活性分子的主要吲哚生物碱化合物。Alstonine 具有抗精神病,抗焦虑,抗癌和抗疟疾的特性。

鸭脚木碱,鸡骨常山碱(642-18-2)名称与标识符

名称

中文别名:
鸭脚木碱;鸭脚木碱,鸡骨常山碱;
英文别名:
Oxayohimbanium,3,4,5,6,16,17-hexadehydro-16-(methoxycarbonyl)-19-methyl-, inner salt, (19a,20a)-;Alstonine;Oxayohimbanium,3,4,5,6,16,17-hexadehydro-16-(methoxycarbonyl)-19-methyl-, inner salt, (19a,20a...;[ "" ];20alpha-Oxayohimbanium, 3,4,5,6,16,17-hexadehydro-16-(methoxycarbonyl)-19alpha-methyl-;C09028;Oxayohimbanium, 3,4,5,6,16,17-hexadehydro-16-(methoxycarbonyl)-19-methyl-, inner salt, (19alpha,20alpha)-;HY-121002;alstonin;UNII-SB0M27Q90X;AC1L9C1H;CS-0078920;CHEMBL1187439;DTXSID201115727;methyl (15S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate;CHEBI:2612;(4S,4aS,14aS)-1-(methoxycarbonyl)-4-methyl-4a,5,14,14a-tetrahydro-4H-indolo[2,3-a]pyrano[3,4-g]quinolizin-6-ium-13-ide;642-18-2;Indole alkaloid;OXAYOHIMBANIUM, 3,4,5,6,16,17-HEXADEHYDRO-16-(METHOXYCARBONYL)-19-METHYL-, INNER SALT, (19.ALPHA.,20.ALPHA.)-;(19alpha,20alpha)-16-(methoxycarbonyl)-19-methyl-3,4,5,6,16,17-hexadehydro-18-oxayohimban-4-ium-1-ide;Alstonine, hydroxide, inner salt;3,4,5,6,16,17-Hexadehydro-16-(methoxycarbonyl)-19alpha-methyl-20alpha-oxayohimbanium;AKOS040747799;Q15708035;ALSTONINE [MI];SB0M27Q90X;NCI60_041680;serpentine (alkaloid), (19alpha,20alpha)-isomer;Methyl (19I+-)-19-methyl-3,4,5,6,16,17-hexadehydrooxayohimban-4-ium-1-ide-16-carboxylic acid;Methyl (19a)-19-methyl-3,4,5,6,16,17-hexadehydrooxayohimban-4-ium-1-ide-16-carboxylate;serpentine (alkaloid), hydrogen tartrate (1:1) salt;3,4,5,6,16,17-Hexadehydro-16-(methoxycarbonyl)-19I+--methyl-20I+--oxayohimbanium;Methyl (19a)-19-methyl-3,4,5,6,16,17-hexadehydrooxayohimban-4-ium-1-ide-16-carboxylic acid;serpentine (alkaloid), (19alpha,20alpha)-hydroxide inner salt;serpentine (alkaloid), hydroxide inner salt;methyl (15S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo(11.8.0.02,10.04,9.015,20)henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate;Methyl (19I+-)-19-methyl-3,4,5,6,16,17-hexadehydrooxayohimban-4-ium-1-ide-16-carboxylate;Methyl (19alpha)-19-methyl-3,4,5,6,16,17-hexadehydrooxayohimban-4-ium-1-ide-16-carboxylic acid;(19a)-3,4,5,6,16,17-Hexadehydro-16-(methoxycarbonyl)-19-methyloxayohimbanium;3,4,5,6,16,17-Hexadehydro-16-(methoxycarbonyl)-19a-methyl-20a-oxayohimbanium;WYTGDNHDOZPMIW-RCBQFDQVSA-N;

标识符

InChIKey:
WYTGDNHDOZPMIW-RCBQFDQVSA-N
Inchi:
1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/t12-,15-,16-/m0/s1
SMILES:
O1C=C(C(=O)OC)[C@H]2CC3=C4C(=C5C=CC=CC5=N4)C=CN3C[C@H]2[C@@H]1C

鸭脚木碱,鸡骨常山碱(642-18-2)物化性质

实验特性

  • 颜色与性状 : Yellow powder

计算特性

  • 精确分子量 : 348.14739250g/mol
  • 氢键供体数量 : 0
  • 氢键受体数量 : 4
  • 可旋转化学键数量 : 2
  • 同位素质量 : 348.14739250g/mol
  • 重原子数量 : 26
  • 复杂度 : 606
  • 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 : 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 : 53.4Ų

鸭脚木碱,鸡骨常山碱(642-18-2)安全信息

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鸭脚木碱,鸡骨常山碱(642-18-2)参考资料

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