CAS号:5631-70-9-4',5,7-三甲氧基黄酮 - Apigenin trimethyl ether-科华智慧

1. 主信息

英文名:	Apigenin trimethyl ether
中文名:	4',5,7-三甲氧基黄酮
CAS编号:	5631-70-9
化学分子式：	C₁₈H₁₆O₅
化学分子量：	312.3 g/mol
SMILES：	COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC)OC
来源：	合成化合物
结构类型：	-
其它名称或标识：	4',5,7-trimethoxyflavone 4',5,7-trimethyl-apigenin 5,7,4'-trimethylapigenin

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%	640	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	320	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 39 41 0 0 0 0 0 0 0999 V2000 0.0154 -0.6278 0.0831 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1370 1.8728 0.0995 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1658 -2.8763 0.1260 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7816 3.0287 0.0805 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3274 -0.2604 0.0557 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0321 0.6789 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3536 -0.5385 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7537 0.5458 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4284 0.7096 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2522 1.9260 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2153 0.3352 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2171 1.7764 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0696 -1.7357 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4644 -1.7095 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1422 -0.4895 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0606 1.2684 0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7590 -0.7996 -0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 1.0684 0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1395 -0.9996 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9806 -0.0657 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4835 2.4201 -1.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4113 -4.0871 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8123 -1.4408 -0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7962 2.6920 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4884 -2.6519 0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2295 -0.4762 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6785 2.1530 1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1267 -1.5389 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0913 1.7968 1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4918 -1.9004 -1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6195 2.4565 -1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 1.8253 -1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8512 3.4383 -1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8030 -4.1811 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8161 -4.1922 -0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1285 -4.9144 0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9032 -1.4340 -0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4539 -2.3459 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5832 -1.4419 -1.6537 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 9 1 0 0 0 0 2 21 1 0 0 0 0 3 14 1 0 0 0 0 3 22 1 0 0 0 0 4 10 2 0 0 0 0 5 20 1 0 0 0 0 5 23 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 15 2 0 0 0 0 10 12 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 24 1 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 16 27 1 0 0 0 0 17 19 2 0 0 0 0 17 28 1 0 0 0 0 18 20 2 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 30 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 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one

4.2 InChl

InChI=1S/C18H16O5/c1-20-12-6-4-11(5-7-12)15-10-14(19)18-16(22-3)8-13(21-2)9-17(18)23-15/h4-10H,1-3H3

4.3 InChlKey

ZXJJBDHPUHUUHD-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC)OC

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 6.9282 3 0 0
M  V30 2 O 6.06218 3.5 0 0
M  V30 3 C 5.19615 3 0 0
M  V30 4 C 5.19615 2 0 0
M  V30 5 C 4.33013 1.5 0 0
M  V30 6 C 3.4641 2 0 0
M  V30 7 C 3.4641 3 0 0
M  V30 8 C 4.33013 3.5 0 0
M  V30 9 C 2.59808 1.5 0 0
M  V30 10 C 2.59808 0.5 0 0
M  V30 11 C 1.73205 2.22045e-15 0 0
M  V30 12 O 1.73205 -1 0 0
M  V30 13 C 0.866025 0.5 0 0
M  V30 14 C 0.866025 1.5 0 0
M  V30 15 O 1.73205 2 0 0
M  V30 16 C -8.88178e-16 2 0 0
M  V30 17 C -0.866025 1.5 0 0
M  V30 18 C -0.866025 0.5 0 0
M  V30 19 C -0 -0 0 0
M  V30 20 O -6.10623e-16 -1 0 0
M  V30 21 C -0.866025 -1.5 0 0
M  V30 22 O -1.73205 2 0 0
M  V30 23 C -2.59808 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 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 15
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 19
M  V30 16 2 13 14
M  V30 17 1 14 15
M  V30 18 1 14 16
M  V30 19 2 16 17
M  V30 20 1 17 18
M  V30 21 1 17 22
M  V30 22 2 18 19
M  V30 23 1 19 20
M  V30 24 1 20 21
M  V30 25 1 22 23
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
厚皮树	Coromandel Lannea	Lannea grandis [Syn. Lannea coromandelica]
化橘红	Pummelo Peel	Exocarpium Citri grandis
橘皮	Tangerine Pericarp	Citrus reticulata
铁丝威灵仙	root and rhizome of smilax	Radix Smilacis
枳实	immature fruit of Seville orange	Fructus Aurantii Immaturus

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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