CAS号:61281-37-6-五味子乙素 - Schisandrin B-科华智慧

1. 主信息

英文名:	Schisandrin B
中文名:	五味子乙素
CAS编号:	61281-37-6
化学分子式：	C₂₃H₂₈O₆
化学分子量：	400.5 g/mol
SMILES：	CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)OC)OCO3
来源：	五味子杜仲
结构类型：	木质素类
其它名称或标识：	(+--)-gamma-schizandrin (-)-gomisin N Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxole, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, (6R,7S,13aR)- benzo(3,4)cycloocta(1,2-F)(1,3)benzodioxole, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, (6R,7S,13AS)- gamma-schizandrin

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%	144	点击购买	2-8℃	现货	-
科华智慧	200mg	HPLC≥98%	960	点击购买	2-8℃	现货	-
科华智慧	1g	HPLC≥98%	2000	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 57 60 0 1 0 0 0 0 0999 V2000 -4.9483 0.7474 -0.2067 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 2.4094 0.9142 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7918 2.2344 1.1766 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8973 2.0727 -1.2605 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7743 -0.2698 0.1998 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6071 1.8833 -1.0844 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0509 -3.2793 -0.5149 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2034 -3.3898 0.4123 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0404 -2.0284 -1.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4105 -2.1570 1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6487 -0.8037 -0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2152 -1.0533 0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8549 0.1712 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6088 0.0379 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1881 -4.5214 -1.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1219 -4.6374 1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0492 -0.6533 -0.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4876 1.2885 0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6196 -1.1382 0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 1.0203 -0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6201 0.4537 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8600 1.3997 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4187 -0.1561 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8273 0.9249 -0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9368 1.9906 0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 2.0256 2.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6971 1.8884 -2.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4207 0.3246 1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4622 3.2150 -0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9459 -3.2510 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0897 -3.5169 -0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6276 -2.2184 -2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0313 -1.8238 -1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9596 -2.4462 2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5479 -1.7842 1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0395 -4.4190 -2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2868 -4.6742 -2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3712 -5.4267 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9778 -4.6853 1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7926 -4.6315 1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1449 -5.5602 0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6696 -1.3917 -1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0925 -1.9826 1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3815 2.7713 -0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5479 1.8733 1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1484 1.0643 2.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6003 2.0703 3.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0049 2.8234 2.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6555 1.7659 -3.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2040 2.7809 -3.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0568 1.0230 -2.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0745 -0.1380 2.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2370 1.4032 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4968 0.1557 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0828 3.2433 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8067 3.7871 -1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4492 3.6868 -0.6082 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 22 1 0 0 0 0 2 25 1 0 0 0 0 3 18 1 0 0 0 0 3 26 1 0 0 0 0 4 20 1 0 0 0 0 4 27 1 0 0 0 0 5 23 1 0 0 0 0 5 28 1 0 0 0 0 6 24 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 12 14 1 0 0 0 0 12 19 2 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 20 2 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 43 1 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 23 24 2 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene

4.2 InChl

InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3

4.3 InChlKey

RTZKSTLPRTWFEV-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)OC)OCO3

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 32 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -4.49214 -1.24421 0 0
M  V30 2 C -4.13197 -0.374673 0 0
M  V30 3 C -3.19079 -0.374673 0 0
M  V30 4 C -2.52528 0.29084 0 0
M  V30 5 C -1.71019 -0.179749 0 0
M  V30 6 C -0.895112 0.29084 0 0
M  V30 7 C -0.895112 1.23202 0 0
M  V30 8 C -1.71019 1.7026 0 0
M  V30 9 C -2.52528 1.23202 0 0
M  V30 10 C -3.19079 1.89753 0 0
M  V30 11 C -2.7202 2.71261 0 0
M  V30 12 C -3.19079 3.52769 0 0
M  V30 13 C -4.13197 3.52769 0 0
M  V30 14 C -4.60255 2.71261 0 0
M  V30 15 C -4.13197 1.89753 0 0
M  V30 16 C -4.79748 1.23202 0 0
M  V30 17 C -4.79748 0.29084 0 0
M  V30 18 C -5.66701 -0.0693331 0 0
M  V30 19 O -4.60255 4.34278 0 0
M  V30 20 C -4.13197 5.15786 0 0
M  V30 21 O -2.7202 4.34278 0 0
M  V30 22 C -3.19079 5.15786 0 0
M  V30 23 O -0.837849 2.71261 0 0
M  V30 24 C -0.36726 3.52769 0 0
M  V30 25 O -1.71019 3.58496 0 0
M  V30 26 C -0.895112 4.05555 0 0
M  V30 27 O -1.35839e-15 1.52286 0 0
M  V30 28 C 0.55321 0.761428 0 0
M  V30 29 O 0 0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 17
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 9
M  V30 6 2 4 5
M  V30 7 1 5 6
M  V30 8 1 6 29
M  V30 9 2 6 7
M  V30 10 1 7 8
M  V30 11 1 7 27
M  V30 12 2 8 9
M  V30 13 1 8 25
M  V30 14 1 9 10
M  V30 15 1 10 15
M  V30 16 2 10 11
M  V30 17 1 11 12
M  V30 18 1 11 23
M  V30 19 2 12 13
M  V30 20 1 12 21
M  V30 21 1 13 14
M  V30 22 1 13 19
M  V30 23 2 14 15
M  V30 24 1 15 16
M  V30 25 1 16 17
M  V30 26 1 17 18
M  V30 27 1 19 20
M  V30 28 1 21 22
M  V30 29 1 23 24
M  V30 30 1 25 26
M  V30 31 1 27 28
M  V30 32 1 28 29
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

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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