CAS号:29080-58-8-7,3’,4’-三-O-甲基毛地黄黄酮 - 5-Hydroxy-3',4',7-trimethoxyflavone-科华智慧

1. 主信息

英文名:	5-Hydroxy-3',4',7-trimethoxyflavone
中文名:	7,3’,4’-三-O-甲基毛地黄黄酮
CAS编号:	29080-58-8
化学分子式：	C₁₈H₁₆O₆
化学分子量：	328.3 g/mol
SMILES：	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O)OC
来源：	-
结构类型：	-
其它名称或标识：	-

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	5mg	HPLC≥98%	1760	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 40 42 0 0 0 0 0 0 0999 V2000 -0.5767 0.3646 -0.1474 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7346 2.6456 -0.3684 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1203 1.9361 0.6964 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7511 -2.0511 0.3359 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7311 -0.1031 -0.2864 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4080 -3.2272 0.4395 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6358 -0.8994 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9459 0.2952 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1504 -0.8051 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6131 -0.6179 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8682 -2.1435 0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3980 -2.0156 0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0318 -0.9105 0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6501 1.4890 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1902 0.5828 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 -1.6409 -0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0447 1.4822 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7337 0.2851 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5719 0.7593 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3806 -0.2642 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8078 -1.4642 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9689 3.8324 -0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5048 2.0270 2.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2512 0.4434 -1.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1727 -2.9263 0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0604 2.3870 -0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5779 1.3906 0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0169 -2.5819 -0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8207 0.2858 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4318 -2.2640 -1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1604 -2.8133 0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3926 3.7873 -1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3403 4.0579 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6779 4.6604 -0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2644 1.2757 2.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6343 1.9012 2.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9295 3.0199 2.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8472 1.4455 -1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0179 -0.2097 -2.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3379 0.5165 -1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 17 1 0 0 0 0 2 22 1 0 0 0 0 3 19 1 0 0 0 0 3 23 1 0 0 0 0 4 13 1 0 0 0 0 4 31 1 0 0 0 0 5 20 1 0 0 0 0 5 24 1 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 25 1 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 26 1 0 0 0 0 15 19 1 0 0 0 0 15 27 1 0 0 0 0 16 21 2 0 0 0 0 16 28 1 0 0 0 0 17 18 2 0 0 0 0 18 29 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 30 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2-(3,4-dimethoxyphenyl)-5-hydroxy-7-methoxychromen-4-one

4.2 InChl

InChI=1S/C18H16O6/c1-21-11-7-12(19)18-13(20)9-15(24-17(18)8-11)10-4-5-14(22-2)16(6-10)23-3/h4-9,19H,1-3H3

4.3 InChlKey

HIXDQWDOVZUNNA-UHFFFAOYSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 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 -1.33227e-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 2.22045e-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 -2.22045e-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 -4.66294e-15 0 0
M  V30 21 C -4.33013 -0.5 0 0
M  V30 22 O -1.73205 -3 0 0
M  V30 23 O 4.33013 -0.5 0 0
M  V30 24 C 4.33013 -1.5 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 23
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 2 11 12
M  V30 15 1 11 13
M  V30 16 1 13 18
M  V30 17 2 13 14
M  V30 18 1 14 15
M  V30 19 1 14 22
M  V30 20 2 15 16
M  V30 21 1 16 17
M  V30 22 1 16 20
M  V30 23 2 17 18
M  V30 24 1 18 19
M  V30 25 1 20 21
M  V30 26 1 23 24
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
败酱草	All - grass of Dahurian Patrinia	Herba Patriniae
金银花	Honeysuckle Flower	Flos Lonicerae
芫花	flower bud of Lilac Daphne	Flos Genkwa

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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