CAS号:479-91-4-蔓荆子黄素 - Casticin-科华智慧

1. 主信息

英文名:	Casticin
中文名:	蔓荆子黄素
CAS编号:	479-91-4
化学分子式：	C₁₉H₁₈O₈
化学分子量：	374.3 g/mol
SMILES：	COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O
来源：	黄花蒿黄荆岩蒿牡荆蔓荆
结构类型：	黄酮醇类/二氢黄酮醇类
其它名称或标识：	3',5-dihydroxy-3,4',6,7-tetramethoxyflavone casticin vitexicarpin Vx-5 cpd

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%	640	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 45 47 0 0 0 0 0 0 0999 V2000 0.0041 -0.7821 -0.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2831 2.6375 0.3867 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4819 -0.1640 0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3448 -2.6519 -0.3720 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9030 2.0354 0.3611 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4771 2.9669 0.4752 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2940 -1.0531 -0.2407 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9830 -1.0703 2.2093 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9200 0.6764 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3509 -0.5788 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 0.3074 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4220 1.5706 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0353 1.8390 0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3088 0.8240 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2708 -0.0488 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1686 -1.6967 -0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1245 -0.2956 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5557 -1.5535 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9643 -0.3964 1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9299 -0.0390 -1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3159 -0.7341 1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2816 -0.3764 -1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9746 -0.7241 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0565 3.6008 -0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1358 0.0966 -1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7081 -3.3719 0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8921 -1.0179 -1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7267 -2.6771 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4583 -0.4071 2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4018 0.2298 -2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7276 -0.3470 -2.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2378 2.7321 0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3366 4.3551 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7442 3.1600 -1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0029 4.1219 -0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7834 1.0384 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9687 -0.7247 -1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2093 0.1799 -1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8168 -3.7643 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3424 -4.2123 0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2722 -2.7315 1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9053 -1.2732 1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8876 -0.0060 -1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4376 -1.7512 -2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9415 -1.3062 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 3 17 1 0 0 0 0 3 25 1 0 0 0 0 4 18 1 0 0 0 0 4 26 1 0 0 0 0 5 14 1 0 0 0 0 5 32 1 0 0 0 0 6 13 2 0 0 0 0 7 23 1 0 0 0 0 7 27 1 0 0 0 0 8 21 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 16 2 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 14 17 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 18 2 0 0 0 0 19 21 1 0 0 0 0 19 29 1 0 0 0 0 20 22 2 0 0 0 0 20 30 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 31 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxychromen-4-one

4.2 InChl

InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3

4.3 InChlKey

PJQLSMYMOKWUJG-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 5.19615 1 0 0
M  V30 2 O 4.33013 1.5 0 0
M  V30 3 C 3.4641 1 0 0
M  V30 4 C 3.4641 -1.55431e-15 0 0
M  V30 5 C 2.59808 -0.5 0 0
M  V30 6 C 1.73205 -1.11022e-15 0 0
M  V30 7 C 1.73205 1 0 0
M  V30 8 C 2.59808 1.5 0 0
M  V30 9 C 0.866025 -0.5 0 0
M  V30 10 C 0.866025 -1.5 0 0
M  V30 11 C 4.44089e-16 -2 0 0
M  V30 12 O 4.44089e-16 -3 0 0
M  V30 13 C -0.866025 -1.5 0 0
M  V30 14 C -1.73205 -2 0 0
M  V30 15 C -2.59808 -1.5 0 0
M  V30 16 C -2.59808 -0.5 0 0
M  V30 17 C -1.73205 -4.996e-15 0 0
M  V30 18 C -0.866025 -0.5 0 0
M  V30 19 O -0 -0 0 0
M  V30 20 O -3.4641 -6.43929e-15 0 0
M  V30 21 C -4.33013 -0.5 0 0
M  V30 22 O -3.4641 -2 0 0
M  V30 23 C -3.4641 -3 0 0
M  V30 24 O -1.73205 -3 0 0
M  V30 25 O 1.73205 -2 0 0
M  V30 26 C 1.73205 -3 0 0
M  V30 27 O 4.33013 -0.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 27
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 6 9
M  V30 10 2 7 8
M  V30 11 1 9 19
M  V30 12 2 9 10
M  V30 13 1 10 11
M  V30 14 1 10 25
M  V30 15 2 11 12
M  V30 16 1 11 13
M  V30 17 1 13 18
M  V30 18 2 13 14
M  V30 19 1 14 15
M  V30 20 1 14 24
M  V30 21 2 15 16
M  V30 22 1 15 22
M  V30 23 1 16 17
M  V30 24 1 16 20
M  V30 25 2 17 18
M  V30 26 1 18 19
M  V30 27 1 20 21
M  V30 28 1 22 23
M  V30 29 1 25 26
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
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
黄蒿	Virg ate Wormwood	Artemisia scoparia [Syn. Artemisia capillaris var.
黄花蒿	Sweet Wormwood Equivalent plant: Artemisia apiacea	Artemisia annua
黄精叶	Negundo Chastetree Leaf	Vitex negundo
决明子	Cassia Seed	Semen Cassiae;Semen Sene
芦根	Reed rhizome	Rhizoma Phragmitis
马尾莲	root and rhizome of Manyleaf Meadowrue	Radix et Rhizoma Thalictri
蔓荆子	Shrub Chastetree Fruit	Fructus Viticis
牡荆子	Viticis Canbifoliae Fructus	-

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7. 相关靶点

基因靶点	靶点位置	参考文献
AKT1	14q32.33	30813295
MTOR	1p36.22	30813295

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8. 相关疾病

疾病名称

疾病类型

参考文献

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