methyl (1S,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-19-carboxylate

• ChemBase编号: 136794
• 分子式: C33H40N2O9
• 平均质量: 608.6787
• 单一同位素质量: 608.27338087
• SMILES: COc1ccc2c(c1)[nH]c1c2CCN2[C@H]1C[C@H]1[C@@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c1c2CCN2[C@H]1C[C@H]1[C@@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24+,27-,28+,31+/m1/s1
• InChIKey: QEVHRUUCFGRFIF-VPHNHGCZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-2(10),4,6,8-tetraene-19-carboxylate
• IUPAC传统名: methyl (1S,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-2(10),4,6,8-tetraene-19-carboxylate
• 别名: (-)-异利血平; (-)-Isoreserpine

登记号

• CAS号: 482-85-9
• MDL号: MFCD00075371
• PubChem SID: 24861449; 162231063
• PubChem CID: 5701996

理论计算性质

• Acid pKa: 16.290113
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.7332709
• LogD (pH = 7.4): 3.2777264
• Log P: 3.531496
• 摩尔折射率: 161.4185 cm^3
• 极化性: 64.298744 Å^3
• 极化表面积: 117.78 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 148-155 °C(lit.)
• 比旋光度: [α]25/D -160°, c = 1 in chloroform

安全信息

• 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): 3
• RID/ADR: UN 1544 6.1/PG 3

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C33H40N2O9