(1R)-1-{[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl]methyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 167981
• 分子式: C29H40N2O4
• 平均质量: 480.6389
• 单一同位素质量: 480.29880777
• SMILES: [C@H]1([C@H](CN2[C@@H](C1)c1c(CC2)cc(c(c1)OC)OC)CC)C[C@H]1NCCc2c1cc(c(c2)OC)OC
• Canonical SMILES: CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC
• InChI: InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1
• InChIKey: AUVVAXYIELKVAI-CKBKHPSWSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-1-{[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl]methyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: emetine
• 别名: 6',7',10,11-Tetramethoxy-emetan; Emetine; (-)-Emetine; Cephaeline Methyl Ether; Emetin; NSC 33669; (2S,3R,11bS)-3-Ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2-[[(1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-1-isoquinolinyl]methyl]-2H-benzo[a]quinolizine.; Emetine (>90%); emetine

登记号

• CAS号: 483-18-1
• PubChem SID: 162262113
• PubChem CID: 10219

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1466281
• LogD (pH = 7.4): 1.8145052
• Log P: 4.488257
• 摩尔折射率: 139.7507 cm^3
• 极化性: 54.64073 Å^3
• 极化表面积: 52.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Brown Solid
• 熔点: 89-96°C

安全信息

• 保存条件: -20°C Freezer

药理学性质

• 作用靶点: Others

产品相关信息

• 成盐信息: Free Base

详细说明

Toronto Research Chemicals - E521530

Emetine is the principal alkaloid of ipecac, the ground roots of Uragoga ipecacuanha.

参考文献

• Nomura, T. et. al.: J. Biol. Chem. 285, 7722 (2010)