CAS号:3681-93-4-牡荆苷；牡荆素

1. 主信息

英文名:	Vitexin
中文名:	牡荆苷；牡荆素
CAS编号:	3681-93-4
化学分子式：	C₂₁H₂₀O₁₀
化学分子量：	432.4 g/mol
SMILES：	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O
来源：	胡卢巴皂荚黄荆山楂知母
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	8-glycosyl-apigenin 8-glycosylapigenin apigenin 8-C-glucoside vitexin

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%	200	点击购买	2-8℃	现货	-
科华智慧	100mg	HPLC≥98%	1280	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 51 54 0 1 0 0 0 0 0999 V2000 -0.5168 -1.9413 0.9466 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1760 -1.7872 -2.6605 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5924 -2.7587 -2.4924 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9654 -4.3991 -0.1525 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1304 0.7274 -0.0241 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0862 -3.2048 3.3471 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1309 -1.8413 -0.2303 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4742 2.8638 0.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2215 4.2052 0.3381 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1300 1.6132 0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3654 -1.7618 -1.4859 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5794 -2.9664 -1.5064 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2831 -1.8038 -0.2543 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2684 -3.1559 -0.1552 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2448 -3.1489 0.9818 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1173 -0.5442 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 -3.2267 2.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5021 0.7026 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5096 -0.6336 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2782 1.8542 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2852 0.5205 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6723 1.7690 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6034 3.1556 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5089 1.9534 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1268 3.1290 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9829 1.8647 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7444 2.9238 -0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6225 0.7204 0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1366 2.8393 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0147 0.6361 0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7717 1.6955 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2490 -0.8624 -1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0374 -3.8721 -1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9397 -2.6788 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0142 -2.3659 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4457 -3.9990 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5776 -2.3699 2.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4974 -4.1470 2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 -1.8078 -3.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1811 -3.5325 -2.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3127 -5.1095 -0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3707 0.4535 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5961 -2.3845 3.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3748 4.0833 0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0939 -1.7072 -0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9408 3.6703 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 3.8223 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0578 -0.1131 0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7152 3.6693 -0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5036 -0.2564 0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4909 2.4334 -0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 39 1 0 0 0 0 3 12 1 0 0 0 0 3 40 1 0 0 0 0 4 14 1 0 0 0 0 4 41 1 0 0 0 0 5 18 1 0 0 0 0 5 24 1 0 0 0 0 6 17 1 0 0 0 0 6 43 1 0 0 0 0 7 19 1 0 0 0 0 7 45 1 0 0 0 0 8 22 1 0 0 0 0 8 46 1 0 0 0 0 9 23 2 0 0 0 0 10 31 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 47 1 0 0 0 0 28 30 2 0 0 0 0 28 48 1 0 0 0 0 29 31 2 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

4.2 InChl

InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1

4.3 InChlKey

SGEWCQFRYRRZDC-VPRICQMDSA-N

4.4 Canonical SMILES

C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O

4.5 lsomeric SMILES

C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.59808 0.5 0 0
M  V30 2 C -3.4641 -4.66294e-15 0 0
M  V30 3 C -4.33013 0.5 0 0
M  V30 4 C -4.33013 1.5 0 0
M  V30 5 C -3.4641 2 0 0
M  V30 6 C -2.59808 1.5 0 0
M  V30 7 C -1.73205 2 0 0
M  V30 8 C -1.73205 3 0 0
M  V30 9 C -0.866025 3.5 0 0
M  V30 10 O -0.866025 4.5 0 0
M  V30 11 C -5.10703e-15 3 0 0
M  V30 12 C -2.9976e-15 2 0 0
M  V30 13 O -0.866025 1.5 0 0
M  V30 14 C 0.866025 1.5 0 0
M  V30 15 C 1.73205 2 0 0
M  V30 16 C 1.73205 3 0 0
M  V30 17 C 0.866025 3.5 0 0
M  V30 18 O 0.866025 4.5 0 0
M  V30 19 O 2.59808 1.5 0 0
M  V30 20 C 0.866025 0.5 0 0
M  V30 21 C 1.73205 3.9968e-15 0 0
M  V30 22 C 1.73205 -1 0 0
M  V30 23 C 0.866025 -1.5 0 0
M  V30 24 C 2.38698e-15 -1 0 0
M  V30 25 O -0 -0 0 0
M  V30 26 C -0.866025 -1.5 0 0
M  V30 27 O -0.866025 -2.5 0 0
M  V30 28 O 0.866025 -2.5 0 0
M  V30 29 O 2.59808 -1.5 0 0
M  V30 30 O 2.59808 0.5 0 0
M  V30 31 O -5.19615 -4.44089e-15 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 3 31
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 7 13
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 2 9 10
M  V30 13 1 9 11
M  V30 14 1 11 17
M  V30 15 2 11 12
M  V30 16 1 12 13
M  V30 17 1 12 14
M  V30 18 2 14 15
M  V30 19 1 14 20
M  V30 20 1 15 16
M  V30 21 1 15 19
M  V30 22 2 16 17
M  V30 23 1 17 18
M  V30 24 1 20 25
M  V30 25 1 20 21
M  V30 26 1 21 22
M  V30 27 1 21 30
M  V30 28 1 22 23
M  V30 29 1 22 29
M  V30 30 1 23 24
M  V30 31 1 23 28
M  V30 32 1 24 25
M  V30 33 1 24 26
M  V30 34 1 26 27
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
布渣叶	Microctis Folium	-
长瓣金莲花	Langpetal Globeflower	Trollius macropetalus
单叶蔓荆	Simpleleaf Shrub Chastetree	Vitex rotundifolia [Syn. Vitex trifollia var. simp
单叶蔓荆子	Simpleleaf Shrub Chastetree Fruit	Vitex rotundifolia [Syn. Vitex trifollia var. simp
灯心草	pith of Common Rush	Medulla Junci
丁香	Clove	Flos Caryophylli
翻白草	all-grass of discolor cinquefoil	Herba Potentillae Discoloris
浮萍	all-grass of Common Ducksmeat	Herba Spirodelae
甘草	Root of Ural Licorice	Radix Glycyrrhizae
甘肃山楂	Kansu Hawthorn	Crataegus kansuensis

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7. 相关靶点

基因靶点	靶点位置	参考文献
SLC12A2	5q23.3	29925377
TJP1	15q13.1	29925377

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8. 相关疾病

疾病名称	疾病类型	参考文献
Epilepsy	disease	29925377
Hypoxia-Ischemia, Brain	disease	29925377

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