(1S,14R)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24,26,31,35-dodecaen-9-ol dihydrochloride

• ChemBase编号: 119607
• 分子式: C37H42Cl2N2O6
• 平均质量: 681.64518
• 单一同位素质量: 680.24199243
• SMILES: c12c3[C@H](N(CCc3cc(c2OC)OC)C)Cc2cc(Oc3ccc(C[C@H]4c5cc(O1)c(cc5CCN4C)OC)cc3)c(cc2)O.Cl.Cl
• Canonical SMILES: COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN([C@H]4Cc1ccc(Oc4cc(C[C@H]3N(CC2)C)ccc4O)cc1)C.Cl.Cl
• InChI: InChI=1S/C37H40N2O6.2ClH/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33;;/h6-11,18-21,28-29,40H,12-17H2,1-5H3;2*1H/t28-,29+;;/m0../s1
• InChIKey: USRXDYNDPPUBSG-KKXMJGKMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,14R)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^3,^6.1^8,^1^2.1^1^4,^1^8.0^2^7,^3^1.0^2^2,^3^3]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24,26,31,35-dodecaen-9-ol dihydrochloride; (1S,14R)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^3,^6.1^8,^1^2.1^1^4,^1^8.0^2^7,^3^1.0^2^2,^3^3]hexatriaconta-3,5,8(34),9,11,18,20,22(33),24,26,31,35-dodecaen-9-ol dihydrochloride
• IUPAC传统名: (+)-berbamine dihydrochloride; (1S,14R)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^3,^6.1^8,^1^2.1^1^4,^1^8.0^2^7,^3^1.0^2^2,^3^3]hexatriaconta-3,5,8(34),9,11,18,20,22(33),24,26,31,35-dodecaen-9-ol dihydrochloride
• 别名: 盐酸小檗胺; 小檗胺 二盐酸盐; berbenine; Berbamine dihydrochloride; (1S,14R)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{14,18}.0^{27,31}.0^{22,33}]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24(32),25,27(31),35-dodecae n-9-ol dihydrochloride

登记号

• CAS号: 6078-17-7
• MDL号: MFCD11982910
• PubChem SID: 24878760; 162107692
• PubChem CID: 16217067

理论计算性质

• Acid pKa: 8.936118
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0888311
• LogD (pH = 7.4): 4.5986533
• Log P: 5.7211514
• 摩尔折射率: 175.6323 cm^3
• 极化性: 67.69852 Å^3
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 250-253 °C(lit.)
• 比旋光度: [α]20/D +116°, c = 1% in ethanol

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 成盐信息: 2 HCl
• Empirical Formula (Hill Notation): C37H40N2O6 ·2HCl

详细说明

Sigma Aldrich - 547190

包装
1, 5 g in glass bottle
Application
Reactant for:
• Preparation of and anti-leukemia active berbamine derivatives1