CAS 6078-17-7|小檗胺二盐酸盐|(+)-berbamine dihydrochloride|berbenine|(1S,14R)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,<su...

基本信息

化学结构

分子式

C₃₇H₄₂Cl₂N₂O₆

分子量

681.64518

精确质量

680.24199243

电荷

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

Canonic Smiles

COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN([C@H]4Cc1ccc(Oc4cc(C[C@H]3N(CC2)C)ccc4O)cc1)C.Cl.Cl

Isomeric 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

计算属性

JChem

Acid pKa

8.936118

质子受体

质子供体

LogD (pH = 5.5)

1.0888311

LogD (pH = 7.4)

4.5986533

Log P

5.7211514

摩尔折射率

175.6323

极化性

67.69852

极化表面积

72.86

可自由旋转的化学键

里宾斯基五规则

false

数据来源

产品目录

学术数据

数据来源

名称和标识

别名

小檗胺二盐酸盐berbenine盐酸小檗胺(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 dihydrochlorideBerbamine dihydrochloride

IUPAC传统名

(+)-berbamine dihydrochloride (1S,14R)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,8(34),9,11,18,20,22(33),24,26,31,35-dodecaen-9-ol dihydrochloride

IUPAC标准名

(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 (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),9,11,18,20,22(33),24,26,31,35-dodecaen-9-ol dihydrochloride

名称和标识

数据登录号

MDL号

PubChem SID

CAS号

PubChem CID

数据登录号

化合物性质