CAS号:82517-12-2-5-甲基-7-甲氧基异黄酮 - 5-Methyl-7-methoxyisoflavone-科华智慧

1. 主信息

英文名:	5-Methyl-7-methoxyisoflavone
中文名:	5-甲基-7-甲氧基异黄酮
CAS编号:	82517-12-2
化学分子式：	C₁₇H₁₄O₃
化学分子量：	266.29 g/mol
SMILES：	CC1=CC(=CC2=C1C(=O)C(=CO2)C3=CC=CC=C3)OC
来源：	-
结构类型：	-
其它名称或标识：	5-methyl-7-methoxyisoflavone

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	20mg	HPLC≥98%	160	点击购买	2-8℃	现货	-
科华智慧	1g	≥98%	310	点击购买	2-8℃	现货	-
科华智慧	5g	≥98%	1086	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 34 36 0 0 0 0 0 0 0999 V2000 -0.5109 2.0599 -0.0231 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0893 0.8044 0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6883 -1.8400 -0.0656 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0893 -0.2973 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0807 -1.2821 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4408 1.0521 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3137 0.4572 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 -0.6675 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4249 -0.9070 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7853 1.4246 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7767 0.4434 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7674 0.2268 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8157 1.7029 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7905 -2.7480 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4385 0.1037 1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4800 0.1302 -1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8159 -0.1151 1.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8574 -0.0886 -1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5254 -0.2112 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0518 -0.2485 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1642 -1.7009 0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0617 2.4759 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.5958 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7079 -3.3480 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2600 -3.0401 -0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2185 -3.0351 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8995 0.1752 2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9737 0.2225 -2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3360 -0.2108 2.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4100 -0.1639 -2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5978 -0.3818 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9780 -0.8541 0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9952 -0.8548 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0417 0.2197 0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 11 1 0 0 0 0 2 20 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 14 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 11 2 0 0 0 0 10 22 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 18 2 0 0 0 0 16 28 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

7-methoxy-5-methyl-3-phenylchromen-4-one

4.2 InChl

InChI=1S/C17H14O3/c1-11-8-13(19-2)9-15-16(11)17(18)14(10-20-15)12-6-4-3-5-7-12/h3-10H,1-2H3

4.3 InChlKey

WGOUYULOZZRTFS-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1=CC(=CC2=C1C(=O)C(=CO2)C3=CC=CC=C3)OC

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 3.4641 -4.996e-16 0 0
M  V30 2 C 3.4641 -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 1.73205 -1 0 0
M  V30 9 O 1.73205 -9.15934e-16 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 O 1.73205 -3 0 0
M  V30 13 C 3.59364e-16 -1 0 0
M  V30 14 C -0.866025 -1.5 0 0
M  V30 15 C -1.73205 -1 0 0
M  V30 16 C -1.73205 -4.16334e-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 5.19615 -3 0 0
M  V30 20 C 6.06218 -2.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 2 4 5
M  V30 6 1 4 19
M  V30 7 1 5 6
M  V30 8 1 6 12
M  V30 9 2 6 7
M  V30 10 1 7 8
M  V30 11 2 8 9
M  V30 12 1 8 10
M  V30 13 2 10 11
M  V30 14 1 10 13
M  V30 15 1 11 12
M  V30 16 1 13 18
M  V30 17 2 13 14
M  V30 18 1 14 15
M  V30 19 2 15 16
M  V30 20 1 16 17
M  V30 21 2 17 18
M  V30 22 1 19 20
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