CAS号:34086-51-6-染料木黄酮-4',7-二甲醚 - 7,4'-Dimethoxy-5-hydroxyisoflavone-科华智慧

1. 主信息

英文名:	7,4'-Dimethoxy-5-hydroxyisoflavone
中文名:	染料木黄酮-4',7-二甲醚
CAS编号:	34086-51-6
化学分子式：	C₁₇H₁₄O₅
化学分子量：	298.29 g/mol
SMILES：	COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)OC
来源：	合成化合物
结构类型：	-
其它名称或标识：	7,4'-diMeo-5-OHiF 7,4'-dimethoxy-5-hydroxyisoflavone

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%	1200	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 36 38 0 0 0 0 0 0 0999 V2000 1.3460 1.8867 -0.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8137 0.2793 -0.0754 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2638 -2.8718 0.0065 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1513 -1.9088 0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1994 -0.0183 0.2750 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7408 -0.5080 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5964 0.4299 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1953 0.8101 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2892 -0.7667 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 0.3130 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6531 -1.5665 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5644 1.0775 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 1.6333 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4770 0.0225 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0220 -1.2964 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8117 0.2649 -1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7087 0.2494 1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2009 0.1539 -1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0979 0.1382 1.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8442 0.0904 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2112 1.6493 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9000 -0.0619 -0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8578 2.1220 -0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5456 2.5710 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7379 -2.1151 -0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3240 0.3123 -2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1412 0.2844 2.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7185 0.1219 -1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5933 0.0889 2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2978 -2.9397 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8685 2.1563 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8979 2.1712 0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3058 1.6679 -0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9663 -0.1492 -0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7718 0.8663 -1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6272 -0.9469 -1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 21 1 0 0 0 0 3 11 1 0 0 0 0 3 30 1 0 0 0 0 4 9 2 0 0 0 0 5 20 1 0 0 0 0 5 22 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 13 2 0 0 0 0 8 12 2 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 15 2 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 26 1 0 0 0 0 17 19 2 0 0 0 0 17 27 1 0 0 0 0 18 20 2 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 29 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

5-hydroxy-7-methoxy-3-(4-methoxyphenyl)chromen-4-one

4.2 InChl

InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-12(21-2)7-14(18)16(15)17(13)19/h3-9,18H,1-2H3

4.3 InChlKey

DQNLRFRBAWCJHQ-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=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 22 24 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 -5.55112e-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 O 8.88178e-16 -2 0 0
M  V30 12 C -0.866025 -1.5 0 0
M  V30 13 C -1.73205 -2 0 0
M  V30 14 C -2.59808 -1.5 0 0
M  V30 15 C -2.59808 -0.5 0 0
M  V30 16 C -1.73205 -1.11022e-16 0 0
M  V30 17 C -0.866025 -0.5 0 0
M  V30 18 C -0 -0 0 0
M  V30 19 O -8.88178e-16 1 0 0
M  V30 20 O -1.73205 1 0 0
M  V30 21 O -3.4641 -2 0 0
M  V30 22 C -3.4641 -3 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 6 7
M  V30 8 1 6 9
M  V30 9 2 7 8
M  V30 10 1 9 18
M  V30 11 2 9 10
M  V30 12 1 10 11
M  V30 13 1 11 12
M  V30 14 1 12 17
M  V30 15 2 12 13
M  V30 16 1 13 14
M  V30 17 2 14 15
M  V30 18 1 14 21
M  V30 19 1 15 16
M  V30 20 2 16 17
M  V30 21 1 16 20
M  V30 22 1 17 18
M  V30 23 2 18 19
M  V30 24 1 21 22
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
孟买肉豆蔻	Bombay Nutmeg	Myristica malabarica

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