CAS号:26964-29-4-3,5,7-三甲氧基黄酮 - 3,5,7-Trimethoxyflavone-科华智慧

1. 主信息

英文名:	3,5,7-Trimethoxyflavone
中文名:	3,5,7-三甲氧基黄酮
CAS编号:	26964-29-4
化学分子式：	C₁₈H₁₆O₅
化学分子量：	312.3 g/mol
SMILES：	COC1=CC2=C(C(=C1)OC)C(=O)C(=C(O2)C3=CC=CC=C3)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%	960	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 39 41 0 0 0 0 0 0 0999 V2000 0.4298 1.0983 -0.0242 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9158 -2.2489 0.3954 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3099 -1.9582 0.3761 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0355 2.6999 -0.1901 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8193 -2.7496 0.4633 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 -0.4816 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9101 0.8119 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3335 0.0533 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4473 -1.5935 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9908 -1.2368 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7785 -0.7139 0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7945 1.8836 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7371 0.4983 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1703 1.6559 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6610 0.3596 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3993 0.5528 -1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4047 0.8659 1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7278 0.9745 -1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7330 1.2876 1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3945 1.3418 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2617 -2.7923 -0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5714 -2.7056 -0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4288 2.3969 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4146 2.8944 -0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7199 0.1246 0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8910 0.2809 -2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9022 0.8293 2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2421 1.0192 -2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2523 1.5740 2.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4286 1.6708 -0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7348 -2.0623 -1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3866 -3.2262 -1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9807 -3.6000 -0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7859 -3.7388 -0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7111 -2.6998 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4474 -2.2954 -1.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7299 1.7562 -0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9688 3.3428 -0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7178 1.9783 0.8265 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 10 1 0 0 0 0 2 21 1 0 0 0 0 3 11 1 0 0 0 0 3 22 1 0 0 0 0 4 14 1 0 0 0 0 4 23 1 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 11 15 2 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 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 20 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

3,5,7-trimethoxy-2-phenylchromen-4-one

4.2 InChl

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

4.3 InChlKey

CBTHKWVPSIGKMI-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=CC2=C(C(=C1)OC)C(=O)C(=C(O2)C3=CC=CC=C3)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 6.06218 -1.5 0 0
M  V30 2 O 6.06218 -0.5 0 0
M  V30 3 C 5.19615 -4.19109e-15 0 0
M  V30 4 C 4.33013 -0.5 0 0
M  V30 5 C 3.4641 -2.498e-15 0 0
M  V30 6 C 3.4641 1 0 0
M  V30 7 C 4.33013 1.5 0 0
M  V30 8 C 5.19615 1 0 0
M  V30 9 O 4.33013 2.5 0 0
M  V30 10 C 3.4641 3 0 0
M  V30 11 C 2.59808 1.5 0 0
M  V30 12 O 2.59808 2.5 0 0
M  V30 13 C 1.73205 1 0 0
M  V30 14 C 1.73205 -1.249e-15 0 0
M  V30 15 O 2.59808 -0.5 0 0
M  V30 16 C 0.866025 -0.5 0 0
M  V30 17 C 0.866025 -1.5 0 0
M  V30 18 C 2.11049e-15 -2 0 0
M  V30 19 C -0.866025 -1.5 0 0
M  V30 20 C -0.866025 -0.5 0 0
M  V30 21 C 0 0 0 0
M  V30 22 O 0.866025 1.5 0 0
M  V30 23 C 2.49747e-15 1 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 5 15
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 6 11
M  V30 10 2 7 8
M  V30 11 1 7 9
M  V30 12 1 9 10
M  V30 13 2 11 12
M  V30 14 1 11 13
M  V30 15 2 13 14
M  V30 16 1 13 22
M  V30 17 1 14 15
M  V30 18 1 14 16
M  V30 19 1 16 21
M  V30 20 2 16 17
M  V30 21 1 17 18
M  V30 22 2 18 19
M  V30 23 1 19 20
M  V30 24 2 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

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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