CAS号:61281-38-7-五味子甲素 - schisandrin A-科华智慧

1. 主信息

英文名:	schisandrin A
中文名:	五味子甲素
CAS编号:	61281-38-7
化学分子式：	C₂₄H₃₂O₆
化学分子量：	416.5 g/mol
SMILES：	CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)OC)OC)OC)OC
来源：	五味子
结构类型：	木质素类
其它名称或标识：	deoxyschisandrin deoxyschizandrin schisandrin A schizandrin A

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%	100	点击购买	2-8℃	现货	-
科华智慧	1g	HPLC≥98%	2400	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 62 64 0 1 0 0 0 0 0999 V2000 -0.7676 -1.9844 -1.3593 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9604 -2.1524 1.0533 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8619 -0.4909 0.5457 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.0434 -0.4403 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4554 -2.2578 -1.0503 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6628 -2.1245 0.7410 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6821 3.3276 0.8871 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5618 3.4105 -0.0465 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8019 1.9887 1.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6396 2.3134 -1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4494 0.8324 0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3906 1.0935 -0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9962 3.7415 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6763 4.7913 -0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7201 -0.0773 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7436 -0.0058 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8430 0.6629 1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7941 1.0886 -0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4223 -1.1116 -0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5342 -1.0824 0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5138 -0.3679 0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5535 0.0129 -0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8029 -1.2542 -0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9229 -1.0739 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6799 -1.6200 -2.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 -2.0696 2.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6831 0.2085 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4526 -0.5008 -1.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5936 -3.4967 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6287 -1.8452 1.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5027 4.0848 1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4433 3.3252 0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3942 2.1770 2.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1793 1.6868 2.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1755 2.6899 -2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3502 2.0432 -1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9590 4.7829 -0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2277 3.1200 -0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8317 3.6733 0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6548 4.9038 -1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0871 4.9358 -1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5798 5.5927 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4142 1.3496 1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2985 1.9404 -1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0624 -2.3630 -3.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2115 -0.6381 -2.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6725 -1.6168 -3.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8304 -2.1137 2.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2580 -2.9261 2.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3286 -1.1532 2.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5076 1.2869 -0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7293 0.0081 -0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4906 -0.1402 -1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0951 0.0586 -2.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1888 -1.5586 -1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5415 -0.4151 -1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1770 -3.3627 0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6115 -3.9170 -0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1237 -4.1960 -1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6776 -2.7110 2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3608 -0.9681 2.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6156 -1.7108 1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 25 1 0 0 0 0 2 20 1 0 0 0 0 2 26 1 0 0 0 0 3 21 1 0 0 0 0 3 27 1 0 0 0 0 4 22 1 0 0 0 0 4 28 1 0 0 0 0 5 23 1 0 0 0 0 5 29 1 0 0 0 0 6 24 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 17 2 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 17 43 1 0 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(9S,10R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene

4.2 InChl

InChI=1S/C24H32O6/c1-13-9-15-11-17(25-3)21(27-5)23(29-7)19(15)20-16(10-14(13)2)12-18(26-4)22(28-6)24(20)30-8/h11-14H,9-10H2,1-8H3/t13-,14+

4.3 InChlKey

JEJFTTRHGBKKEI-OKILXGFUSA-N

4.4 Canonical SMILES

CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)OC)OC)OC)OC

4.5 lsomeric SMILES

C[C@@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@@H]1C)OC)OC)OC)OC)OC)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.30135 0.869534 0 0
M  V30 2 C 0.941176 -0 0 0
M  V30 3 C 1.60669 -0.665512 0 0
M  V30 4 C 1.60669 -1.60669 0 0
M  V30 5 C 2.5158 -1.85028 0 0
M  V30 6 C 2.75939 -2.75939 0 0
M  V30 7 C 2.09388 -3.4249 0 0
M  V30 8 C 1.18477 -3.18131 0 0
M  V30 9 C 0.941176 -2.2722 0 0
M  V30 10 C 4.17966e-16 -2.2722 0 0
M  V30 11 C -0.243594 -3.18131 0 0
M  V30 12 C -1.1527 -3.4249 0 0
M  V30 13 C -1.81821 -2.75939 0 0
M  V30 14 C -1.57462 -1.85028 0 0
M  V30 15 C -0.665512 -1.60669 0 0
M  V30 16 C -0.665512 -0.665512 0 0
M  V30 17 C 0 -0 0 0
M  V30 18 C -0.360173 0.869534 0 0
M  V30 19 O -2.72732 -3.00298 0 0
M  V30 20 C -3.39283 -2.33747 0 0
M  V30 21 O -1.3963 -4.33401 0 0
M  V30 22 C -2.3054 -4.5776 0 0
M  V30 23 O 1.08743 -4.51233 0 0
M  V30 24 C 0.843836 -5.42144 0 0
M  V30 25 O -0.146254 -4.51233 0 0
M  V30 26 C 0.0973407 -5.42144 0 0
M  V30 27 O 2.33747 -4.33401 0 0
M  V30 28 C 3.24658 -4.5776 0 0
M  V30 29 O 3.6685 -3.00298 0 0
M  V30 30 C 3.91209 -3.91209 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 2 6 7
M  V30 9 1 6 29
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 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