CAS号:2068-02-2-3,7-Di-O-methylquercetin - 3,7-Di-O-methylquercetin-科华智慧

1. 主信息

英文名:	3,7-Di-O-methylquercetin
中文名:	3,7-Di-O-methylquercetin
CAS编号:	2068-02-2
化学分子式：	C₁₇H₁₄O₇
化学分子量：	330.29 g/mol
SMILES：	COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	3,7-dimethoxy-5,3',4'-trihydroxyflavone DTHF quercetin 3,7-dimethyl ether

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%	1600	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 -0.2067 0.8672 0.1161 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1849 -2.5404 0.3157 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6214 2.5887 -0.1648 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0232 -2.1181 0.0167 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5586 -2.9764 0.1773 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8637 0.8867 -2.0259 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0617 1.3748 0.4334 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0777 -0.6784 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5522 0.6117 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 -0.2059 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2902 -1.4970 0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1555 -1.8212 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0810 0.2074 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4589 -0.8785 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4062 1.7122 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7859 1.5166 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3109 0.2237 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8172 0.3553 -0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6834 0.4512 1.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1547 0.7470 -0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0210 0.8425 1.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7566 0.9905 0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5957 -2.9772 -0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0207 2.3177 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9995 2.7203 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3743 0.0118 -0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3543 0.1780 -1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1227 0.3408 2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4840 1.0311 2.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3393 -2.8031 0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1257 -2.2040 -1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7437 -3.3394 -1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2845 -3.8168 -0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2831 1.7629 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5341 3.2832 -0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3760 1.8207 0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8131 0.8111 -1.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3334 1.7665 -0.4122 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 11 1 0 0 0 0 2 23 1 0 0 0 0 3 16 1 0 0 0 0 3 24 1 0 0 0 0 4 14 1 0 0 0 0 4 30 1 0 0 0 0 5 12 2 0 0 0 0 6 20 1 0 0 0 0 6 37 1 0 0 0 0 7 22 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 16 17 2 0 0 0 0 17 26 1 0 0 0 0 18 20 1 0 0 0 0 18 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 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one

4.2 InChl

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

4.3 InChlKey

LUJAXSNNYBCFEE-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)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 6.06218 -1.5 0 0
M  V30 2 O 5.19615 -1 0 0
M  V30 3 C 4.33013 -1.5 0 0
M  V30 4 C 4.33013 -2.5 0 0
M  V30 5 C 3.4641 -3 0 0
M  V30 6 C 2.59808 -2.5 0 0
M  V30 7 C 2.59808 -1.5 0 0
M  V30 8 C 3.4641 -1 0 0
M  V30 9 O 1.73205 -1 0 0
M  V30 10 C 0.866025 -1.5 0 0
M  V30 11 C 0.866025 -2.5 0 0
M  V30 12 C 1.73205 -3 0 0
M  V30 13 O 1.73205 -4 0 0
M  V30 14 O -2.44249e-15 -3 0 0
M  V30 15 C -3.55271e-15 -4 0 0
M  V30 16 C -9.4369e-16 -1 0 0
M  V30 17 C -0.866025 -1.5 0 0
M  V30 18 C -1.73205 -1 0 0
M  V30 19 C -1.73205 3.33067e-16 0 0
M  V30 20 C -0.866025 0.5 0 0
M  V30 21 C -0 -0 0 0
M  V30 22 O -2.59808 0.5 0 0
M  V30 23 O -2.59808 -1.5 0 0
M  V30 24 O 3.4641 -4 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 12
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 7 9
M  V30 12 1 9 10
M  V30 13 2 10 11
M  V30 14 1 10 16
M  V30 15 1 11 12
M  V30 16 1 11 14
M  V30 17 2 12 13
M  V30 18 1 14 15
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 18 23
M  V30 24 1 19 20
M  V30 25 1 19 22
M  V30 26 2 20 21
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
黄药子	rhizome of Airpotato Yam	Rhizoma Dioscoreae bulbiferae

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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