CAS号:58546-54-6-五味子醇乙 - Gomisin A-科华智慧

1. 主信息

英文名:	Gomisin A
中文名:	五味子醇乙
CAS编号:	58546-54-6
化学分子式：	C₂₃H₂₈O₇
化学分子量：	416.5 g/mol
SMILES：	CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1(C)O)OC)OC)OC)OC)OCO3
来源：	美丽鸡血藤五味子
结构类型：	木质素类
其它名称或标识：	5,6,7,8-tetrahydro-1,2,3,12-tetramethoxy-6,7-dimethyl-10,11-methylenedioxy-6-dibenzo(a,c)cyclooctenol gomisin A schisandrol B schizandrol B TJN 101

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%	400	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 58 61 0 1 0 0 0 0 0999 V2000 -0.0910 4.3155 1.4546 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0340 -0.4920 -0.4396 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9006 -2.2440 0.7634 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 -2.2868 1.1897 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6799 -2.2742 -1.2029 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6928 -0.4433 0.5772 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3731 -2.4114 -0.8477 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3810 3.2410 0.5320 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8408 3.1896 -0.4409 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5278 1.9694 1.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8622 1.9816 -1.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5952 0.7971 -0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2291 0.7765 0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6932 3.6284 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9822 4.4831 -1.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9194 -0.2319 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5442 -0.2345 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9979 0.7535 -0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6733 -1.2921 0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6262 0.6754 0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2917 -1.3001 -0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6878 -0.3021 -0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0427 -1.2983 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3428 -0.3876 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6752 -1.3750 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1624 -1.7272 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9977 -2.0829 2.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5943 -2.0497 -2.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4979 0.1918 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5511 -3.5699 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7444 3.1615 0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0795 2.2429 2.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4529 1.6730 1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3846 2.2448 -2.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1438 1.7034 -1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5129 3.6805 0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6423 4.6286 -0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9711 2.9229 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0013 5.3767 -0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9259 4.4725 -1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 4.5877 -1.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2713 5.1649 1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5288 1.5368 -1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1631 1.4413 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6279 -2.4757 -0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8153 -1.5567 1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4522 -1.1617 2.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9945 -2.0476 3.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4505 -2.9263 3.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0132 -2.8639 -3.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0885 -1.1042 -2.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5914 -2.0508 -3.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2808 1.2640 -0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5479 0.0573 -0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3307 -0.2631 -1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1184 -3.3236 0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5832 -4.0030 0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1151 -4.3084 -0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 42 1 0 0 0 0 2 22 1 0 0 0 0 2 26 1 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 19 1 0 0 0 0 4 27 1 0 0 0 0 5 21 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 25 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 17 1 0 0 0 0 13 20 2 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 24 25 2 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 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)-hexaen-9-ol

4.2 InChl

InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3

4.3 InChlKey

ZWRRJEICIPUPHZ-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1(C)O)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 30 33 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -4.50016 -1.24643 0 0
M  V30 2 C -4.13934 -0.375342 0 0
M  V30 3 C -3.19649 -0.375342 0 0
M  V30 4 C -2.52979 0.291359 0 0
M  V30 5 C -1.71325 -0.18007 0 0
M  V30 6 C -0.89671 0.291359 0 0
M  V30 7 C -0.89671 1.23422 0 0
M  V30 8 C -1.71325 1.70564 0 0
M  V30 9 C -2.52979 1.23422 0 0
M  V30 10 C -3.19649 1.90092 0 0
M  V30 11 C -2.72506 2.71745 0 0
M  V30 12 C -3.19649 3.53399 0 0
M  V30 13 C -4.13934 3.53399 0 0
M  V30 14 C -4.61077 2.71745 0 0
M  V30 15 C -4.13934 1.90092 0 0
M  V30 16 C -4.80605 1.23422 0 0
M  V30 17 C -4.80605 0.291359 0 0
M  V30 18 C -5.74084 0.414426 0 0
M  V30 19 O -5.38002 -0.45666 0 0
M  V30 20 O -4.61077 4.35053 0 0
M  V30 21 C -4.13934 5.16707 0 0
M  V30 22 O -2.72506 4.35053 0 0
M  V30 23 C -3.19649 5.16707 0 0
M  V30 24 O -0.839345 2.71745 0 0
M  V30 25 C -0.367916 3.53399 0 0
M  V30 26 O -1.71325 3.59136 0 0
M  V30 27 C -0.89671 4.06279 0 0
M  V30 28 O -1.67485e-15 1.52557 0 0
M  V30 29 C 0.554198 0.762787 0 0
M  V30 30 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 30
M  V30 9 2 6 7
M  V30 10 1 7 8
M  V30 11 1 7 28
M  V30 12 2 8 9
M  V30 13 1 8 26
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 24
M  V30 19 2 12 13
M  V30 20 1 12 22
M  V30 21 1 13 14
M  V30 22 1 13 20
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 17 19
M  V30 28 1 20 21
M  V30 29 1 22 23
M  V30 30 1 24 25
M  V30 31 1 26 27
M  V30 32 1 28 29
M  V30 33 1 29 30
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