CAS号:5128-44-9-5-羟基-4,7-二甲氧基黄酮 - Apigenin 7,4'-dimethyl ether-科华智慧

1. 主信息

英文名:	Apigenin 7,4'-dimethyl ether
中文名:	5-羟基-4,7-二甲氧基黄酮
CAS编号:	5128-44-9
化学分子式：	C₁₇H₁₄O₅
化学分子量：	298.29 g/mol
SMILES：	COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	5-hydroxy-4',7-dimethoxyflavone 5-hydroxy-7,4'-dimethoxyflavone apigenin dimethylether

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	10mg	HPLC≥98%	256	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 36 38 0 0 0 0 0 0 0999 V2000 -0.2161 0.5051 -0.0539 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5105 2.5281 -0.1288 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2298 -2.2039 0.1623 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8167 -3.2334 0.1932 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1059 0.4657 -0.1502 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1913 -0.9041 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5783 0.3448 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5835 -0.6257 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0317 -0.3399 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3465 -2.1065 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5840 -1.0075 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1128 -1.8807 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3568 1.5007 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7482 1.4018 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3603 0.1504 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9124 -1.2619 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5270 0.8540 0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2802 -0.9916 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8948 1.1245 0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7715 0.2015 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8213 3.7743 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5400 1.7043 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7399 -2.7621 0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8250 2.4442 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4453 0.0795 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5673 -2.1922 -1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 1.5867 0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9581 -1.7118 -1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2089 2.0690 0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5921 -2.9328 0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5814 4.5615 -0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2149 3.9619 0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2365 3.8479 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6277 1.7487 0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1244 2.5594 -0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3326 1.7550 1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 14 1 0 0 0 0 2 21 1 0 0 0 0 3 11 1 0 0 0 0 3 30 1 0 0 0 0 4 10 2 0 0 0 0 5 20 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 15 2 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 26 1 0 0 0 0 17 19 2 0 0 0 0 17 27 1 0 0 0 0 18 20 2 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 29 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one

4.2 InChl

InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-9,18H,1-2H3

4.3 InChlKey

LZERJKGWTQYMBB-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)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 22 24 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 -0 0 0
M  V30 5 C 2.59808 -0.5 0 0
M  V30 6 C 1.73205 -4.44089e-16 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 8.88178e-16 -2 0 0
M  V30 12 O 8.88178e-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 -1.55431e-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 -3.9968e-15 0 0
M  V30 21 C -4.33013 -0.5 0 0
M  V30 22 O -1.73205 -3 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 2 5 6
M  V30 7 1 6 7
M  V30 8 1 6 9
M  V30 9 2 7 8
M  V30 10 1 9 19
M  V30 11 2 9 10
M  V30 12 1 10 11
M  V30 13 2 11 12
M  V30 14 1 11 13
M  V30 15 1 13 18
M  V30 16 2 13 14
M  V30 17 1 14 15
M  V30 18 1 14 22
M  V30 19 2 15 16
M  V30 20 1 16 17
M  V30 21 1 16 20
M  V30 22 2 17 18
M  V30 23 1 18 19
M  V30 24 1 20 21
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
半枝莲	all - grass of Barbed Skullcap	Herba Scutellariae barbatae
沉香	Oily wood of Agalloch Eaglewood	Lignum Aquilariae Resitum
穿心莲	all-grass of Common Androgrphis	Herba andrographitis
鬼箭羽	twig of Winged Euonymus	Ramulus Euonymi
黄芩	root of Baikal skullcap	Radix Scutellariae
金银花	Honeysuckle Flower	Flos Lonicerae
了哥王根	Wikstroemiae Indicae Rasix	-
迷迭香	Rosemary	Rosmarinus officinalis
无距耧斗菜	Spurless Columbine	Aquilegia ecalcarata
西河柳	Chinese Tamarisk Twig	Cacumen Tamaricis

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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