CAS号:40554-94-7-- - Quercetin 5,3'-dimethyl ether-科华智慧

1. 主信息

英文名:	Quercetin 5,3'-dimethyl ether
中文名:	-
CAS编号:	40554-94-7
化学分子式：	C₁₇H₁₄O₇
化学分子量：	330.29 g/mol
SMILES：	COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C=C3)O)OC)O)O
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%	1600	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 38 40 0 0 0 0 0 0 0999 V2000 -0.3294 -1.0267 -0.1323 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4820 1.4719 -0.1140 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6230 2.4977 -0.6414 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1483 2.6073 -0.4324 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7619 -0.2622 1.8125 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4870 -3.2432 0.4451 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9422 -0.7934 -0.6478 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3754 0.2792 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6939 -0.9323 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4031 0.1357 -0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8543 -0.1067 -0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6047 1.5150 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1322 1.3649 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7684 0.3148 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4023 -2.1185 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4747 -0.8729 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6362 -0.0705 0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7932 -2.0872 0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4473 -0.3731 -1.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0096 -0.3005 0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 -0.6032 -1.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6019 -0.5669 -0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7266 2.1722 1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3178 0.9989 2.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8737 -3.0657 0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5592 -0.8479 0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1814 0.1353 1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8514 -0.4052 -2.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2760 -0.8103 -2.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5641 2.2636 -0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4820 1.6422 1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8113 2.2854 1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1100 3.1660 0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4364 -3.0372 0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3209 -0.7702 0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9192 0.8587 3.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9637 1.3853 1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5215 1.7175 2.3978 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 14 1 0 0 0 0 2 23 1 0 0 0 0 3 13 1 0 0 0 0 3 30 1 0 0 0 0 4 12 2 0 0 0 0 5 20 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 22 1 0 0 0 0 7 35 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 17 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 14 16 2 0 0 0 0 15 18 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 20 1 0 0 0 0 17 27 1 0 0 0 0 19 21 2 0 0 0 0 19 28 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 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

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

4.2 InChl

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

4.3 InChlKey

NKJWZTPASPJYBA-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C=C3)O)OC)O)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 3 0 0
M  V30 2 O 4.33013 2.5 0 0
M  V30 3 C 4.33013 1.5 0 0
M  V30 4 C 5.19615 1 0 0
M  V30 5 C 5.19615 -2.22045e-15 0 0
M  V30 6 C 4.33013 -0.5 0 0
M  V30 7 C 3.4641 -4.44089e-16 0 0
M  V30 8 C 3.4641 1 0 0
M  V30 9 C 2.59808 1.5 0 0
M  V30 10 O 2.59808 2.5 0 0
M  V30 11 C 1.73205 1 0 0
M  V30 12 C 1.73205 -1.11022e-16 0 0
M  V30 13 O 2.59808 -0.5 0 0
M  V30 14 C 0.866025 -0.5 0 0
M  V30 15 C 0.866025 -1.5 0 0
M  V30 16 C 7.77156e-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 -1.73205 -2 0 0
M  V30 21 O 8.88178e-16 -3 0 0
M  V30 22 C -0.866025 -3.5 0 0
M  V30 23 O 0.866025 1.5 0 0
M  V30 24 O 6.06218 -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 2 5 6
M  V30 7 1 5 24
M  V30 8 1 6 7
M  V30 9 1 7 13
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 2 9 10
M  V30 13 1 9 11
M  V30 14 2 11 12
M  V30 15 1 11 23
M  V30 16 1 12 13
M  V30 17 1 12 14
M  V30 18 1 14 19
M  V30 19 2 14 15
M  V30 20 1 15 16
M  V30 21 2 16 17
M  V30 22 1 16 21
M  V30 23 1 17 18
M  V30 24 1 17 20
M  V30 25 2 18 19
M  V30 26 1 21 22
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