CAS号:17817-31-1-6,7,4'-三羟基异黄酮 - 6,7,4'-Trihydroxyisoflavone-科华智慧

1. 主信息

英文名:	6,7,4'-Trihydroxyisoflavone
中文名:	6,7,4'-三羟基异黄酮
CAS编号:	17817-31-1
化学分子式：	C₁₅H₁₀O₅
化学分子量：	270.24 g/mol
SMILES：	C1=CC(=CC=C1C2=COC3=CC(=C(C=C3C2=O)O)O)O
来源：	大豆
结构类型：	异黄酮类/二氢异黄酮类
其它名称或标识：	6,7,4'-trihydroxyisoflavone demethyltexasin

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%	1536	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 30 32 0 0 0 0 0 0 0999 V2000 1.0418 2.0171 -0.0134 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1853 -1.8737 -0.0779 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8899 -1.9421 0.0199 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6086 0.7402 0.0398 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3561 -0.4161 0.0429 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6033 -0.3442 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7944 0.4276 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9644 1.0026 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1734 -0.7038 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2497 0.2077 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 -1.3361 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2873 1.6695 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3115 1.3653 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9342 -0.9708 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2957 0.3769 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9603 0.1227 -1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9241 0.0822 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3393 -0.0865 -1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3031 -0.1271 1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0108 -0.2114 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3128 -2.3878 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8941 2.5668 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5950 2.4148 0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4511 0.2169 -2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3867 0.1445 2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8789 -0.1508 -2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8205 -0.2242 2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4576 -2.8132 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1499 -0.0684 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6815 -0.4480 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 9 2 0 0 0 0 3 14 1 0 0 0 0 3 28 1 0 0 0 0 4 15 1 0 0 0 0 4 29 1 0 0 0 0 5 20 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 15 2 0 0 0 0 16 18 1 0 0 0 0 16 24 1 0 0 0 0 17 19 2 0 0 0 0 17 25 1 0 0 0 0 18 20 2 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

6,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one

4.2 InChl

InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-7,16-18H

4.3 InChlKey

GYLUFQJZYAJQDI-UHFFFAOYSA-N

4.4 Canonical SMILES

C1=CC(=CC=C1C2=COC3=CC(=C(C=C3C2=O)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 20 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 1.73205 1 0 0
M  V30 2 C 2.59808 1.5 0 0
M  V30 3 C 3.4641 1 0 0
M  V30 4 C 3.4641 2.66454e-15 0 0
M  V30 5 C 2.59808 -0.5 0 0
M  V30 6 C 1.73205 2.10942e-15 0 0
M  V30 7 C 0.866025 -0.5 0 0
M  V30 8 C 0.866025 -1.5 0 0
M  V30 9 O 3.44169e-15 -2 0 0
M  V30 10 C -0.866025 -1.5 0 0
M  V30 11 C -1.73205 -2 0 0
M  V30 12 C -2.59808 -1.5 0 0
M  V30 13 C -2.59808 -0.5 0 0
M  V30 14 C -1.73205 -2.77556e-15 0 0
M  V30 15 C -0.866025 -0.5 0 0
M  V30 16 C 0 -0 0 0
M  V30 17 O -2.38698e-15 1 0 0
M  V30 18 O -3.4641 -5.77316e-15 0 0
M  V30 19 O -3.4641 -2 0 0
M  V30 20 O 4.33013 1.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 3 20
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 7 16
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 1 10 15
M  V30 14 2 10 11
M  V30 15 1 11 12
M  V30 16 2 12 13
M  V30 17 1 12 19
M  V30 18 1 13 14
M  V30 19 1 13 18
M  V30 20 2 14 15
M  V30 21 1 15 16
M  V30 22 2 16 17
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