(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 hydrate dihydrochloride

• ChemBase编号: 134132
• 分子式: C29H44Cl2N2O5
• 平均质量: 571.57606
• 单一同位素质量: 570.26272788
• SMILES: CC[C@H]1CN2CCc3cc(c(cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(c(cc2CCN1)OC)OC)OC)OC.O.Cl.Cl
• Canonical SMILES: CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC.O.Cl.Cl
• InChI: InChI=1S/C29H40N2O4.2ClH.H2O/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;2*1H;1H2/t18-,21-,24+,25-;;;/m0.../s1
• InChIKey: IZTPMTAWOCEKKM-VXMYZLRESA-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 hydrate dihydrochloride
• IUPAC传统名: emetine hydrate dihydrochloride
• 别名: Emetine dihydrochloride hydrate

登记号

• CAS号: 316-42-7
• EC号: 206-259-8
• MDL号: MFCD00149309
• Beilstein号: 5216794
• PubChem SID: 24278410; 162228409
• PubChem CID: 201899

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: false

分子性质

理化性质

• 熔点: 240-250 °C (dec., dry matter)(lit.)
• 比旋光度: [α]20/D +18±2°, c = 6% in H2O (dry matter)

安全信息

• 欧盟危险性物质标志: 剧毒(Highly toxic) (T+)
• 联合国危险货物编号: 1544
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 1
• 危险公开号: 28-36/37/38
• 安全公开号: 26-28-36/37-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H300-H315-H319-H335
• GHS警示性声明: P261-P264-P301 + P310-P305 + P351 + P338
• RID/ADR: UN 1544 6.1/PG 1
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥99.0% (HPLC)
• 成盐信息: H2O, 2 HCl
• 简要说明: Isomers or Conformers
• Empirical Formula (Hill Notation): C29H40N2O4 · 2HCl · xH2O
• 分类: Genuine Natural Compounds

详细说明

Sigma Aldrich - E2375

Application
Apoptosis inducer
包装
1, 5 g in poly bottle
500 mg in poly bottle

Sigma Aldrich - 45160

Other Notes
Review1; Inhibits protein synthesis in eucaryotes2