CAS号:33889-68-8-异防己诺林碱 - Isofangchinoline-科华智慧

1. 主信息

英文名:	Isofangchinoline
中文名:	异防己诺林碱
CAS编号:	33889-68-8
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)O)OC)OC
来源：	-
结构类型：	-
其它名称或标识：	(1beta)-isomer of fangchinoline 7-O-demethyl-tetrandrine 7-O-demethyltetrandrine berbaman-7-ol, 6,6',12-trimethoxy-2,2'-dimethyl-, (1beta)- fangchinoline

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%	176	点击购买	2-8℃	现货	-
科华智慧	200mg	HPLC≥98%	1184	点击购买	2-8℃	现货	-

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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 -0.4379 1.7367 0.8696 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2053 3.7669 0.1765 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5309 1.2036 -3.8600 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2815 1.1983 -1.9050 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9220 -3.3611 -0.4844 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5490 -3.8032 -0.0615 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 2.5074 1.6238 N 0 0 1 0 0 0 0 0 0 0 0 0 -5.5348 -1.7094 0.9358 N 0 0 2 0 0 0 0 0 0 0 0 0 2.3191 2.0756 1.4971 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0680 -1.5969 0.7390 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7962 1.9094 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2544 3.2094 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5783 -0.1579 0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 1.9667 -1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1415 2.3049 -0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1445 0.7632 2.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2790 -0.8785 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4613 0.8742 0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9348 0.6096 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6737 -2.4751 -0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4255 1.6886 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2304 0.1560 0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9559 3.3155 2.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2663 1.7114 -2.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7655 1.4592 0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 -0.4686 1.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9864 2.1896 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9303 -1.4541 2.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0065 1.4501 -1.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 -2.8105 -0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6415 2.4848 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9262 1.4476 -2.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0199 -1.3401 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1452 -0.7493 1.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3945 -2.2599 -1.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6155 -3.6406 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5957 -2.4645 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7240 -1.8691 1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5555 -3.2355 -0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0173 -2.4774 -1.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2389 -3.8566 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9547 -2.7211 0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2361 4.5886 1.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1467 2.3306 -4.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1063 -3.6187 -1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6892 2.8569 1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5862 -2.0268 1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3141 3.4532 0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7190 4.1545 0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7141 1.3798 -0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5615 2.8315 -1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0774 0.5579 2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5319 0.8909 3.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3589 -1.0138 0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0835 -1.2379 -1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4610 1.0611 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2955 1.1038 -0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9814 -1.9916 -1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2145 -3.4313 -0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5344 -0.6149 1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 4.2661 2.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0221 3.5362 2.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6458 2.7823 3.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 1.7308 -3.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6764 2.9884 -0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0124 -1.5783 2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6597 -0.4523 2.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4610 -2.1840 2.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9672 -1.1106 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7633 -0.0974 2.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8306 -1.6300 -2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2271 -4.0932 1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7812 -2.0702 1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6032 -2.0168 -2.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2084 -4.4689 1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3146 0.9675 -2.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8556 5.5780 1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5974 4.1684 2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2618 4.6949 1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0054 2.9886 -4.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6629 2.8871 -4.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2081 1.9685 -5.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -2.8741 -1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3343 -3.3106 -2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5266 -4.5723 -1.6920 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 31 1 0 0 0 0 2 43 1 0 0 0 0 3 32 1 0 0 0 0 3 44 1 0 0 0 0 4 29 1 0 0 0 0 4 76 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 45 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 28 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 13 1 0 0 0 0 10 20 1 0 0 0 0 10 47 1 0 0 0 0 11 14 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 18 1 0 0 0 0 13 22 2 0 0 0 0 14 15 1 0 0 0 0 14 24 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 29 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 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 32 2 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 77 1 0 0 0 0 43 78 1 0 0 0 0 43 79 1 0 0 0 0 44 80 1 0 0 0 0 44 81 1 0 0 0 0 44 82 1 0 0 0 0 45 83 1 0 0 0 0 45 84 1 0 0 0 0 45 85 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

9,20,25-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-21-ol

4.2 InChl

InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3

4.3 InChlKey

IIQSJHUEZBTSAT-UHFFFAOYSA-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)O)OC)OC

4.5 lsomeric SMILES

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 O -0.861721 4.38964 0 0
M  V30 43 C -0.105701 5.04419 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 42
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 42 43
M  V30 51 1 44 45
M  V30 END BOND
M  V30 END CTAB
M  END

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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

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6. 相关药材

中文名称	英文名称	拉丁文名称
党参	root Pilose Asiabell	Radix Codonopsis pilosulae
地枫皮	Difengpi Bark	Cortex Illicii
防己	Root of Fourstamen Stephania	Radix Stephaniae Tetrandrae

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型