CAS号:1247-97-8-栎精-3,5,7,3,4-五甲醚 - Quercetin pentamethyl ether-科华智慧

1. 主信息

英文名:	Quercetin pentamethyl ether
中文名:	栎精-3,5,7,3,4-五甲醚
CAS编号:	1247-97-8
化学分子式：	C₂₀H₂₀O₇
化学分子量：	372.4 g/mol
SMILES：	COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC)OC)OC)OC
来源：	-
结构类型：	-
其它名称或标识：	3,5,7,3',4'-pentamethoxyflavone

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	10mg	HPLC≥98%	1120	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 47 49 0 0 0 0 0 0 0999 V2000 -0.4083 0.9389 0.1361 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6512 -2.5429 0.7216 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4890 -1.6728 0.2588 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6357 3.0234 -0.4253 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1192 -2.7344 0.5654 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6700 0.2592 -1.8769 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8757 0.8896 0.5469 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4166 -0.4226 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7710 0.8044 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3595 -0.1976 0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1391 -1.4375 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8046 0.0869 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6081 -1.6305 0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8096 -0.4992 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5157 1.9649 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9067 1.8926 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5521 0.6629 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5677 0.0395 -0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4106 0.4029 1.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9357 0.3080 -0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5409 0.6240 0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7783 0.6713 1.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0359 -3.1491 -0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7348 -2.4124 -0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0534 2.8785 -0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2545 -0.9958 -2.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2748 2.2477 0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0152 2.9240 -0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6303 0.5481 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1025 -0.1946 -1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 0.4440 2.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2433 0.9163 2.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6330 -4.0346 -0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1613 -3.4831 -1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6517 -2.4947 -1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0872 -3.4088 -0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5138 -1.9187 -1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8265 -2.5174 -1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4666 2.5162 0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4722 3.8759 -0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3551 2.2571 -1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4777 -1.7526 -2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9519 -1.3211 -1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8071 -0.8726 -3.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8474 2.8767 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9684 2.6168 -0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3651 2.2956 0.4404 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 14 1 0 0 0 0 3 24 1 0 0 0 0 4 16 1 0 0 0 0 4 25 1 0 0 0 0 5 13 2 0 0 0 0 6 20 1 0 0 0 0 6 26 1 0 0 0 0 7 21 1 0 0 0 0 7 27 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 14 17 2 0 0 0 0 15 16 2 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 19 22 2 0 0 0 0 19 31 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 32 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 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2-(3,4-dimethoxyphenyl)-3,5,7-trimethoxychromen-4-one

4.2 InChl

InChI=1S/C20H20O7/c1-22-12-9-15(25-4)17-16(10-12)27-19(20(26-5)18(17)21)11-6-7-13(23-2)14(8-11)24-3/h6-10H,1-5H3

4.3 InChlKey

ALGDHWVALRSLBT-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC)OC)OC)OC

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 6.9282 3 0 0
M  V30 2 O 6.06218 3.5 0 0
M  V30 3 C 5.19615 3 0 0
M  V30 4 C 5.19615 2 0 0
M  V30 5 C 4.33013 1.5 0 0
M  V30 6 C 3.4641 2 0 0
M  V30 7 C 3.4641 3 0 0
M  V30 8 C 4.33013 3.5 0 0
M  V30 9 C 2.59808 1.5 0 0
M  V30 10 C 2.59808 0.5 0 0
M  V30 11 C 1.73205 2.10942e-15 0 0
M  V30 12 O 1.73205 -1 0 0
M  V30 13 C 0.866025 0.5 0 0
M  V30 14 C 0.866025 1.5 0 0
M  V30 15 O 1.73205 2 0 0
M  V30 16 C -9.99201e-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 1.72085e-15 -1 0 0
M  V30 21 C -0.866025 -1.5 0 0
M  V30 22 O -1.73205 2 0 0
M  V30 23 C -2.59808 1.5 0 0
M  V30 24 O 3.4641 2.22045e-15 0 0
M  V30 25 C 3.4641 -1 0 0
M  V30 26 O 6.06218 1.5 0 0
M  V30 27 C 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 1 4 26
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 15
M  V30 12 2 9 10
M  V30 13 1 10 11
M  V30 14 1 10 24
M  V30 15 2 11 12
M  V30 16 1 11 13
M  V30 17 1 13 19
M  V30 18 2 13 14
M  V30 19 1 14 15
M  V30 20 1 14 16
M  V30 21 2 16 17
M  V30 22 1 17 18
M  V30 23 1 17 22
M  V30 24 2 18 19
M  V30 25 1 19 20
M  V30 26 1 20 21
M  V30 27 1 22 23
M  V30 28 1 24 25
M  V30 29 1 26 27
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
杜虹花	Taiwan Beautyberry Equivalent plant: Callicarpa ja	Callicarpa formosana
三叶蜜茱萸	Threeleaf Melicope	Melicope triphylla

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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