CAS号:33429-83-3-Quercetin 3,4'-dimethyl ether - Quercetin 3,4'-dimethyl ether-科华智慧

1. 主信息

英文名:	Quercetin 3,4'-dimethyl ether
中文名:	Quercetin 3,4'-dimethyl ether
CAS编号:	33429-83-3
化学分子式：	C₁₇H₁₄O₇
化学分子量：	330.29 g/mol
SMILES：	COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	5,7,3'-trihydroxy-3,4'-dimethoxyflavone

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	5mg	HPLC≥98%	3840	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 38 40 0 0 0 0 0 0 0999 V2000 -0.5920 0.9456 0.0612 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 -2.6178 0.3750 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7973 -1.4633 0.0581 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4805 -2.6603 0.2491 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6859 0.5570 0.3668 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7154 3.2720 -0.2802 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4199 0.1669 -2.0768 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6653 -0.3165 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1200 -0.2389 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9604 0.8838 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5781 -0.0307 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4386 -1.4608 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9161 -1.5762 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0612 -0.3185 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6481 2.0921 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3233 -0.0292 -0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2142 0.1648 1.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0419 2.0944 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7468 0.8913 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7034 0.1677 -0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3388 0.3632 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5943 0.3617 1.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6366 -3.1511 -0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1513 1.9028 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1012 3.0306 -0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8359 -0.1699 -1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6471 0.1665 2.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8333 0.8913 -0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0828 0.5127 2.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2184 -2.2372 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1988 -4.0755 -0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2609 -3.4068 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2692 -2.4806 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6701 3.0881 -0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3613 0.2765 -1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2445 1.8890 0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8254 2.3716 -0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7920 2.4826 1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 12 1 0 0 0 0 2 23 1 0 0 0 0 3 14 1 0 0 0 0 3 30 1 0 0 0 0 4 13 2 0 0 0 0 5 21 1 0 0 0 0 5 24 1 0 0 0 0 6 18 1 0 0 0 0 6 34 1 0 0 0 0 7 20 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 15 25 1 0 0 0 0 16 20 1 0 0 0 0 16 26 1 0 0 0 0 17 22 2 0 0 0 0 17 27 1 0 0 0 0 18 19 2 0 0 0 0 19 28 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 29 1 0 0 0 0 23 31 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3

4.3 InChlKey

ZSPZNFOLWQEVQJ-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)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 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 -1.11022e-15 0 0
M  V30 5 C 2.59808 -0.5 0 0
M  V30 6 C 1.73205 -9.99201e-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 -1.11022e-16 -2 0 0
M  V30 12 O -6.66134e-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 6.66134e-16 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 -8.88178e-16 0 0
M  V30 21 O -1.73205 -3 0 0
M  V30 22 O 1.73205 -2 0 0
M  V30 23 C 1.73205 -3 0 0
M  V30 24 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 24
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 22
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 21
M  V30 21 2 15 16
M  V30 22 1 16 17
M  V30 23 1 16 20
M  V30 24 2 17 18
M  V30 25 1 18 19
M  V30 26 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
柴胡	root of Chinese Thorowax	Radix Bupleuri
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