CAS号:6078-17-7-盐酸小檗胺 - Berbamine (dihydrochloride)-科华智慧

1. 主信息

英文名:	Berbamine (dihydrochloride)
中文名:	盐酸小檗胺
CAS编号:	6078-17-7
化学分子式：	C₃₇H₄₂Cl₂N₂O₆
化学分子量：	681.6 g/mol
SMILES：	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC.Cl.Cl
来源：	-
结构类型：	-
其它名称或标识：	(+)-berbamine 16h-1,24:6,9-dietheno-11,15-metheno-2H-pyrido(2',3':17,18)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolin-12-ol, 3,4,4a,5,16a,17,18,19-octahydro-21,22,26-trimethoxy-4,17-dimethyl-, (4aS,16aR)- 16h-1,24:6,9-dietheno-11,15-metheno-2H-pyrido(2',3':17,18)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolin-12-ol, 3,4,4a,5,16a,17,18,19-octahydro-21,22,26-trimethoxy-4,17-dimethyl-, (4aS-(4aR,16aS))- 16H-1,24:6,9-dietheno-11,15-metheno-2H-pyrido(2',3':17,18)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolin-12-ol, 3,4,4a,5,16a,17,18,19-octahydro-21,22,26-trimethoxy-4,17-dimethyl-, hydrochloride (1:2), (4aS,16aR)- 16H-1,24:6,9-dietheno-11,15-metheno-2H-pyrido(2',3':17,18)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolin-12-ol, 3,4,4a,5,16a,17,18,19-octahydro-21,22,26-trimethoxy-4,17-dimethyl-, hydrochloride, hydrate (1:1:4), (4aS,16aR)-

2. 供应商与价格

供应商	包装规格	含量	价格(元)	购买	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	50	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

补充中

回顶

4. 国际命名与标识

4.1 IUPAC Name

(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(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-ol;dihydrochloride

4.2 InChl

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

4.3 InChlKey

USRXDYNDPPUBSG-KKXMJGKMSA-N

4.4 Canonical SMILES

CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC.Cl.Cl

4.5 lsomeric SMILES

CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC.Cl.Cl

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 51 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.7388 -0.718132 0 0
M  V30 2 N 6.7388 -1.71813 0 0
M  V30 3 C 7.60482 -2.21813 0 0
M  V30 4 C 7.60482 -3.21813 0 0
M  V30 5 C 6.7388 -3.71813 0 0
M  V30 6 C 6.7388 -4.71813 0 0
M  V30 7 C 5.87277 -5.21813 0 0
M  V30 8 C 5.00674 -4.71813 0 0
M  V30 9 C 5.00674 -3.71813 0 0
M  V30 10 C 5.87277 -3.21813 0 0
M  V30 11 C 5.87277 -2.21813 0 0
M  V30 12 C 5.53706 -1.59365 0 0
M  V30 13 C 5.01677 -1.11201 0 0
M  V30 14 C 4.36828 -0.825405 0 0
M  V30 15 C 3.66187 -0.764893 0 0
M  V30 16 C 2.97408 -0.937031 0 0
M  V30 17 C 3.48 -1.69633 0 0
M  V30 18 C 4.38908 -1.77421 0 0
M  V30 19 O 2.37945 -1.32317 0 0
M  V30 20 C 1.94243 -1.88145 0 0
M  V30 21 C 1.06428 -1.40306 0 0
M  V30 22 C 0.421057 -2.1463 0 0
M  V30 23 C 0.743108 -3.07496 0 0
M  V30 24 C 1.70838 -3.26039 0 0
M  V30 25 C 1.71035 -2.55139 0 0
M  V30 26 C 1.93673 -3.93161 0 0
M  V30 27 C 2.37065 -4.49232 0 0
M  V30 28 C 2.96312 -4.88175 0 0
M  V30 29 C 3.64994 -5.05771 0 0
M  V30 30 O 4.35667 -5.00113 0 0
M  V30 31 C 3.957 -5.47793 0 0
M  V30 32 C 3.74661 -5.95397 0 0
M  V30 33 C 3.22916 -6.00979 0 0
M  V30 34 C 2.92209 -5.58957 0 0
M  V30 35 C 2.2886 -5.90794 0 0
M  V30 36 C 1.69613 -5.51851 0 0
M  V30 37 N 1.73715 -4.8107 0 0
M  V30 38 C 0.901509 -4.26142 0 0
M  V30 39 O 4.33661 -6.76138 0 0
M  V30 40 C 3.93237 -7.67603 0 0
M  V30 41 O 4.95123 -5.37069 0 0
M  V30 42 C 5.35547 -4.45603 0 0
M  V30 43 O 0.875431 -0.421057 0 0
M  V30 44 O 5.87277 -6.21813 0 0
M  V30 45 C 6.7388 -6.71813 0 0
M  V30 46 Cl 8.44693 -0.421057 0 0
M  V30 47 Cl 10.289 -0.421057 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 11
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 10
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 44
M  V30 11 1 8 30
M  V30 12 1 8 9
M  V30 13 2 9 10
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 12 13
M  V30 17 1 13 18
M  V30 18 2 13 14
M  V30 19 1 14 15
M  V30 20 2 15 16
M  V30 21 1 16 17
M  V30 22 1 16 19
M  V30 23 2 17 18
M  V30 24 1 19 20
M  V30 25 1 20 25
M  V30 26 2 20 21
M  V30 27 1 21 22
M  V30 28 1 21 43
M  V30 29 2 22 23
M  V30 30 1 23 24
M  V30 31 2 24 25
M  V30 32 1 24 26
M  V30 33 1 26 27
M  V30 34 1 27 37
M  V30 35 1 27 28
M  V30 36 1 28 34
M  V30 37 2 28 29
M  V30 38 1 29 30
M  V30 39 1 29 31
M  V30 40 2 31 32
M  V30 41 1 31 41
M  V30 42 1 32 33
M  V30 43 1 32 39
M  V30 44 2 33 34
M  V30 45 1 34 35
M  V30 46 1 35 36
M  V30 47 1 36 37
M  V30 48 1 37 38
M  V30 49 1 39 40
M  V30 50 1 41 42
M  V30 51 1 44 45
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

5. 波谱数据

5.1 ¹³C核磁共振谱(¹³C NMR)

5.2 ¹H核磁共振谱(¹H NMR)

5.3 质谱(MS)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

回顶

6. 相关药材

中文名称

英文名称

拉丁文名称

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型