CAS号:6068-80-0-3',4',7-三甲氧基槲皮素 - Quercetin 7,3',4'-trimethyl ether-科华智慧

1. 主信息

英文名:	Quercetin 7,3',4'-trimethyl ether
中文名:	3',4',7-三甲氧基槲皮素
CAS编号:	6068-80-0
化学分子式：	C₁₈H₁₆O₇
化学分子量：	344.3 g/mol
SMILES：	COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)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%	896	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 41 43 0 0 0 0 0 0 0999 V2000 -0.6724 -0.5856 -0.2454 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5428 2.8755 0.1176 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9873 -2.5629 -0.1854 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6282 2.1311 0.4324 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4475 -0.7003 1.7711 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6026 -0.6958 -0.7556 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2142 3.1345 0.3775 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6158 0.8273 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1457 0.5285 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0268 -0.4165 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5755 0.2078 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2960 1.7839 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7539 2.0155 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0030 0.9396 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8228 -1.5582 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3489 -0.0993 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2083 -1.4504 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1561 0.2104 -1.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7970 -0.2039 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 -0.4037 0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2821 -0.4009 -0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5092 -0.0939 -1.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3213 -3.8048 -0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5127 -2.0710 2.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5218 0.3931 -0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3086 -2.4986 -0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9038 -0.1029 1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5663 0.4471 -2.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8775 -0.1255 0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9544 -0.0906 -2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4642 2.5901 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9807 2.8506 0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7987 -3.8150 -1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0923 -4.5807 -0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6604 -4.0624 0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9538 -2.6773 1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5152 -2.4465 2.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1469 -2.1457 3.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4681 0.8891 0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3176 1.1122 -1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5318 -0.0032 -0.8302 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 31 1 0 0 0 0 3 17 1 0 0 0 0 3 23 1 0 0 0 0 4 14 1 0 0 0 0 4 32 1 0 0 0 0 5 20 1 0 0 0 0 5 24 1 0 0 0 0 6 21 1 0 0 0 0 6 25 1 0 0 0 0 7 13 2 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 18 1 0 0 0 0 12 13 1 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 16 20 1 0 0 0 0 16 27 1 0 0 0 0 17 19 2 0 0 0 0 18 22 2 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 30 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 23 35 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 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C18H16O7/c1-22-10-7-11(19)15-14(8-10)25-18(17(21)16(15)20)9-4-5-12(23-2)13(6-9)24-3/h4-8,19,21H,1-3H3

4.3 InChlKey

OEEUHNAUMMATJT-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)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 25 27 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 -4.44089e-16 0 0
M  V30 5 C 2.59808 -0.5 0 0
M  V30 6 C 1.73205 -4.44089e-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-15 -2 0 0
M  V30 12 O 8.88178e-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 9.99201e-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 4.44089e-16 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 1.73205 -2 0 0
M  V30 24 O 4.33013 -0.5 0 0
M  V30 25 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 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 23
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 22
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 20 21
M  V30 27 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

6. 相关药材

中文名称

英文名称

拉丁文名称

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型