CAS号:478-61-5-小檗胺 - Berbamine-科华智慧

1. 主信息

英文名:	Berbamine
中文名:	小檗胺
CAS编号:	478-61-5
化学分子式：	C₃₇H₄₀N₂O₆
化学分子量：	608.7 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
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%	320	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

-1 -2 -3 85 91 0 1 0 0 0 0 0999 V2000 0.5739 -0.8001 -0.5728 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6496 -3.7158 -0.6280 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5294 -2.0346 2.0199 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9929 -4.9816 -0.4454 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0266 4.5187 -0.6430 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4615 6.6017 0.2705 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2639 1.3315 -0.7580 N 0 0 1 0 0 0 0 0 0 0 0 0 -5.2641 -2.1520 -0.6148 N 0 0 1 0 0 0 0 0 0 0 0 0 2.9560 0.7214 -0.4158 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3103 -1.0313 -0.7976 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9544 -0.8058 -0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3699 0.6986 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1674 -1.5166 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0059 -1.3675 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4935 -0.8019 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4374 1.3165 0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5623 -2.3943 0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0284 -2.0807 1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3039 -2.7043 1.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8803 0.3569 -0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 -1.5292 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7715 -0.9711 -0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4979 1.3646 -2.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1576 -2.9192 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5763 -1.2403 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9206 2.7278 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8297 -2.2964 1.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7536 -2.9287 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4895 -1.9997 -1.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9136 1.5159 -0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6111 -1.8560 1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9587 -3.6194 -0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6911 2.9436 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6479 3.8280 1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4677 2.0024 -1.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4357 2.1056 0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1778 4.2378 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1497 5.1220 1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0082 3.5572 -0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5173 3.0235 -1.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4959 3.1321 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 5.3288 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2348 -4.0416 -1.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8996 -0.9886 2.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8988 -5.6578 0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2514 1.0119 -1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0783 -0.9870 -1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2369 0.8648 1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3181 1.1943 -0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1438 -1.2396 0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9748 -0.9671 -1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1777 1.2576 1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5826 0.7416 1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2451 -3.2482 0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0911 -1.5439 1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1541 -3.7923 1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4728 -2.3998 2.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2599 0.3130 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7468 0.6143 -0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7386 -0.4550 -1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4588 1.8414 -2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7311 1.9717 -2.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4918 0.3712 -2.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0969 -3.4663 -0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8455 -2.8273 2.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0726 -2.9270 -1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2598 -1.8106 -2.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1291 -1.1908 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1450 2.0849 -0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6072 3.6866 1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8379 1.5692 -2.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7791 1.7544 1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7293 5.9683 1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1566 3.3725 -2.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1296 3.5681 1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9785 -4.6767 -2.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0697 -3.1347 -2.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7075 -4.5926 -1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6998 -1.3302 3.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3330 -0.0669 2.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9737 -0.8100 2.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9595 -5.4096 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7483 -5.3987 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 -6.7345 0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4010 6.5627 -0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 25 1 0 0 0 0 2 28 1 0 0 0 0 2 43 1 0 0 0 0 3 31 1 0 0 0 0 3 44 1 0 0 0 0 4 32 1 0 0 0 0 4 45 1 0 0 0 0 5 37 1 0 0 0 0 5 39 1 0 0 0 0 6 42 1 0 0 0 0 6 85 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 46 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 10 47 1 0 0 0 0 11 13 1 0 0 0 0 11 21 2 0 0 0 0 12 15 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 15 1 0 0 0 0 13 24 2 0 0 0 0 14 18 1 0 0 0 0 14 22 2 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 26 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 19 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 18 27 2 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 30 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 28 1 0 0 0 0 22 25 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 32 1 0 0 0 0 24 64 1 0 0 0 0 25 31 2 0 0 0 0 26 33 2 0 0 0 0 26 34 1 0 0 0 0 27 31 1 0 0 0 0 27 65 1 0 0 0 0 28 32 2 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 35 2 0 0 0 0 30 36 1 0 0 0 0 33 37 1 0 0 0 0 33 69 1 0 0 0 0 34 38 2 0 0 0 0 34 70 1 0 0 0 0 35 40 1 0 0 0 0 35 71 1 0 0 0 0 36 41 2 0 0 0 0 36 72 1 0 0 0 0 37 42 2 0 0 0 0 38 42 1 0 0 0 0 38 73 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 40 74 1 0 0 0 0 41 75 1 0 0 0 0 43 76 1 0 0 0 0 43 77 1 0 0 0 0 43 78 1 0 0 0 0 44 79 1 0 0 0 0 44 80 1 0 0 0 0 44 81 1 0 0 0 0 45 82 1 0 0 0 0 45 83 1 0 0 0 0 45 84 1 0 0 0 0

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

4.2 InChl

InChI=1S/C37H40N2O6/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/t28-,29+/m0/s1

4.3 InChlKey

DFOCUWZXJBAUSQ-URLMMPGGSA-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

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

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 51 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -5.00164 -4.09257 0 0
M  V30 2 N -5.00164 -3.09257 0 0
M  V30 3 C -5.86767 -2.59257 0 0
M  V30 4 C -5.86767 -1.59257 0 0
M  V30 5 C -5.00164 -1.09257 0 0
M  V30 6 C -5.00164 -0.0925659 0 0
M  V30 7 C -4.13562 0.407434 0 0
M  V30 8 C -3.26959 -0.0925659 0 0
M  V30 9 C -3.26959 -1.09257 0 0
M  V30 10 C -4.13562 -1.59257 0 0
M  V30 11 C -4.13562 -2.59257 0 0
M  V30 12 C -3.79991 -3.21705 0 0
M  V30 13 C -3.27961 -3.69869 0 0
M  V30 14 C -2.63113 -3.98529 0 0
M  V30 15 C -1.92471 -4.0458 0 0
M  V30 16 C -1.23693 -3.87367 0 0
M  V30 17 C -1.74285 -3.11437 0 0
M  V30 18 C -2.65193 -3.03649 0 0
M  V30 19 O -0.642303 -3.48753 0 0
M  V30 20 C -0.205273 -2.92924 0 0
M  V30 21 C 0.672875 -3.40763 0 0
M  V30 22 C 1.3161 -2.6644 0 0
M  V30 23 C 0.994044 -1.73573 0 0
M  V30 24 C 0.0287719 -1.55031 0 0
M  V30 25 C 0.0268015 -2.2593 0 0
M  V30 26 C -0.199575 -0.879086 0 0
M  V30 27 C -0.633495 -0.318377 0 0
M  V30 28 C -1.22597 0.0710565 0 0
M  V30 29 C -1.91278 0.247015 0 0
M  V30 30 O -2.61952 0.19043 0 0
M  V30 31 C -2.21985 0.667235 0 0
M  V30 32 C -2.00946 1.14327 0 0
M  V30 33 C -1.49201 1.19909 0 0
M  V30 34 C -1.18494 0.778868 0 0
M  V30 35 C -0.551446 1.09725 0 0
M  V30 36 C 0.0410245 0.707811 0 0
M  V30 37 N 0 0 0 0
M  V30 38 C 0.835643 -0.549273 0 0
M  V30 39 O -2.59945 1.95068 0 0
M  V30 40 C -2.19521 2.86533 0 0
M  V30 41 O -3.21408 0.559989 0 0
M  V30 42 C -3.61832 -0.354664 0 0
M  V30 43 O 0.861721 -4.38964 0 0
M  V30 44 O -4.13562 1.40743 0 0
M  V30 45 C -5.00164 1.90743 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
白屈菜	Chelidonii Herba	-
白药子	Radix Stephaniae Cepharanthae.	-
瓣蕊唐松草	Petalformed Meadowrue	Thalictrum petaloideum
大叶唐松草	Faber Meadowrue Equivalent plant: Thalictrum acuti	Thalictrum faberi
防己	Root of Fourstamen Stephania	Radix Stephaniae Tetrandrae
功劳木	Stem of Leatherleaf Mahonia	Caulis Mahoniae
华南功劳木	Japanese Mahonia	Mahonia japonica
金丝马尾连	Gold-enthread Meadowrue	Thalictrum glandulosissimum
橘络	Citri Fructus Retinervus	-
马尾莲	root and rhizome of Manyleaf Meadowrue	Radix et Rhizoma Thalictri

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