CAS号:32174-62-2-5,3'-二羟基-7,4'-二甲氧基黄酮

1. 主信息

英文名:	Pilloin
中文名:	5,3'-二羟基-7,4'-二甲氧基黄酮
CAS编号:	32174-62-2
化学分子式：	C₁₇H₁₄O₆
化学分子量：	314.29 g/mol
SMILES：	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	3',5-dihydroxy-4',7-dimethoxyflavone pilloin

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%	1280	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 37 39 0 0 0 0 0 0 0999 V2000 -0.4269 0.4741 0.1239 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7322 2.4753 0.1339 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4191 -2.2459 -0.2764 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0004 -3.2631 -0.2702 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8943 0.4479 0.3906 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1688 2.3099 -0.7418 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3910 -0.9404 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 0.3085 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3802 -0.6507 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8252 -0.3595 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5383 -2.1366 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0816 -1.9050 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7820 -1.0492 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5730 1.4587 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9628 1.3543 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5657 0.1030 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3285 0.8506 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6955 -1.2930 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6934 1.1256 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5593 0.1911 0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0605 -1.0182 0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0520 3.7219 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7065 0.0406 -0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5517 -2.7813 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0481 2.4025 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6494 0.0278 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6719 1.5895 -0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3437 -2.2366 1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7290 -1.7482 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7765 -2.9706 -0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1249 2.3517 -0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4935 3.7745 1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8169 4.5045 0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4218 3.9348 -0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3739 0.5176 -1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6825 -1.0483 -0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7359 0.3490 -0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 15 1 0 0 0 0 2 22 1 0 0 0 0 3 13 1 0 0 0 0 3 30 1 0 0 0 0 4 11 2 0 0 0 0 5 20 1 0 0 0 0 5 23 1 0 0 0 0 6 19 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 12 24 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 15 16 2 0 0 0 0 16 26 1 0 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 18 21 2 0 0 0 0 18 28 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 29 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C17H14O6/c1-21-10-6-12(19)17-13(20)8-15(23-16(17)7-10)9-3-4-14(22-2)11(18)5-9/h3-8,18-19H,1-2H3

4.3 InChlKey

UDBHJDTXPDRDNS-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)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 23 25 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 -1.55431e-15 0 0
M  V30 5 C 2.59808 -0.5 0 0
M  V30 6 C 1.73205 -1.44329e-15 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 4.44089e-16 -2 0 0
M  V30 12 O 2.22045e-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 -2.22045e-15 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 -4.88498e-15 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 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 23
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 2 11 12
M  V30 15 1 11 13
M  V30 16 1 13 18
M  V30 17 2 13 14
M  V30 18 1 14 15
M  V30 19 1 14 22
M  V30 20 2 15 16
M  V30 21 1 16 17
M  V30 22 1 16 20
M  V30 23 2 17 18
M  V30 24 1 18 19
M  V30 25 1 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

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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