3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-1.9482 -2.7313 1.1427 S 0 0 0 0 0 0 0 0 0 0 0 0
6.4338 1.7251 0.6670 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5530 0.0984 -1.5572 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0749 -1.7841 -0.2292 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9742 -0.5171 -0.1912 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2798 2.2017 -0.1426 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2562 -1.5682 -1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3605 -0.6983 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8636 -0.9667 -1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9595 0.2257 -1.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7941 -0.8076 0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2172 -0.6686 0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2493 -1.5405 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9920 1.0402 -1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8267 0.0068 1.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4257 0.9307 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2555 0.3046 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3922 -1.8062 1.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5907 -0.0854 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9327 1.6433 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5558 0.8925 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9721 2.5439 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8277 1.5610 2.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3283 -2.5553 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3828 -1.7631 -2.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6299 0.3222 -2.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3330 -1.5226 1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4633 -2.6462 0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4545 1.7583 -1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1137 -0.1299 2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2532 -2.1443 1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9045 -1.1153 0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9062 1.9952 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6108 0.6391 0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7729 3.5990 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2300 0.5592 2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0139 1.8148 2.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6393 2.2712 2.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 18 1 0 0 0 0
2 16 1 0 0 0 0
2 23 1 0 0 0 0
3 9 2 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
4 28 1 0 0 0 0
5 12 1 0 0 0 0
5 13 2 0 0 0 0
6 21 2 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
10 14 1 0 0 0 0
10 26 1 0 0 0 0
11 15 2 0 0 0 0
11 27 1 0 0 0 0
12 17 1 0 0 0 0
12 18 2 0 0 0 0
14 16 2 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 31 1 0 0 0 0
19 21 1 0 0 0 0
19 32 1 0 0 0 0
20 22 2 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-methoxyphenyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide
4.2 InChl
InChI=1S/C17H15N3O2S/c1-22-14-4-2-12(3-5-14)10-16(21)20-17-19-15(11-23-17)13-6-8-18-9-7-13/h2-9,11H,10H2,1H3,(H,19,20,21)
4.3 InChlKey
ALHMHPNOEONPMW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CC(=O)NC2=NC(=CS2)C3=CC=NC=C3
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
