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
-2.0709 3.4482 0.3914 S 0 0 0 0 0 0 0 0 0 0 0 0
5.5285 -0.6209 -1.1707 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6476 0.7923 1.0369 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6281 1.2469 0.4015 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3802 1.0987 -0.4365 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1020 0.3836 -0.7608 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3924 -1.0337 -0.2480 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4073 -0.4231 1.1501 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9389 1.3771 -1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2984 1.9390 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3709 1.7862 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9252 0.8206 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4825 3.2490 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1690 -0.0567 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2336 -0.1875 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9562 -2.2581 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4758 -0.2454 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4069 -1.1735 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2530 -2.5500 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0208 -1.5188 0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6539 -0.9883 1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1039 -3.3409 -0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7582 -1.7449 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6866 0.5627 -1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4586 2.1445 -1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2149 4.0737 -0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2917 1.9071 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1902 0.4701 -1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0722 0.5617 1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6672 -3.5476 -0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0418 -1.7075 0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9669 -1.2502 2.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5606 -3.7437 -1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1099 -2.9623 -1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9771 -4.1503 -0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7362 -2.6331 -0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4436 -1.0150 -0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1737 -2.0443 1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 15 1 0 0 0 0
2 18 1 0 0 0 0
3 12 2 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
4 27 1 0 0 0 0
5 10 1 0 0 0 0
5 11 2 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
6 28 1 0 0 0 0
7 14 1 0 0 0 0
7 16 2 0 0 0 0
8 15 2 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 13 2 0 0 0 0
13 26 1 0 0 0 0
14 17 2 0 0 0 0
16 19 1 0 0 0 0
16 22 1 0 0 0 0
17 20 1 0 0 0 0
17 29 1 0 0 0 0
18 21 2 0 0 0 0
18 23 1 0 0 0 0
19 20 2 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
22 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-[2-[(6-methylpyridin-2-yl)amino]-1,3-thiazol-4-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
4.2 InChl
InChI=1S/C15H15N5OS2/c1-9-4-3-5-12(17-9)19-15-18-11(8-22-15)6-13(21)20-14-16-7-10(2)23-14/h3-5,7-8H,6H2,1-2H3,(H,16,20,21)(H,17,18,19)
4.3 InChlKey
QMRBCNQCRMTXBE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC(=CC=C1)NC2=NC(=CS2)CC(=O)NC3=NC=C(S3)C
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
