3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
-4.6245 -0.9391 0.3790 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8323 1.4303 2.0244 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5271 2.4033 -0.9011 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8862 0.6588 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6908 0.4730 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4703 1.2333 -0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4609 0.7914 0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0324 -0.9856 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6209 -0.8426 0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9314 1.0594 -0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5112 0.0138 -1.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7918 -1.5719 0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1022 0.3300 -0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7287 0.2498 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3877 -0.4097 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7790 -0.5276 -1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2839 -1.7656 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2405 -1.6007 -0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6772 -1.3376 0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0133 2.0823 -0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0409 -0.0796 -2.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7249 -2.5967 0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0628 0.7971 -0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2036 0.3409 2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2337 -1.0265 -1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1149 -1.1090 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1593 -2.4879 1.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5563 -2.3072 -0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0255 1.7790 1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4269 -0.9106 -1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2167 -1.9598 -0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6680 -2.4807 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 7 1 0 0 0 0
2 29 1 0 0 0 0
3 6 2 0 0 0 0
4 6 1 0 0 0 0
4 7 2 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 9 2 0 0 0 0
5 10 1 0 0 0 0
7 14 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
9 12 1 0 0 0 0
9 19 1 0 0 0 0
10 13 2 0 0 0 0
10 20 1 0 0 0 0
11 16 2 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
14 15 2 0 0 0 0
14 24 1 0 0 0 0
15 16 1 0 0 0 0
16 25 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2-hydroxy-4-methoxyphenyl)-(4-methylphenyl)methanone
4.2 InChl
InChI=1S/C15H14O3/c1-10-3-5-11(6-4-10)15(17)13-8-7-12(18-2)9-14(13)16/h3-9,16H,1-2H3
4.3 InChlKey
MJVGBKJNTFCUJM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2)OC)O
4.5 lsomeric SMILES
-
4.6 SDF文件
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)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
