3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
3.1112 1.3957 0.6613 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.2559 3.5778 0.0266 S 0 0 0 0 0 0 0 0 0 0 0 0
5.7860 -2.2849 -0.4835 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1157 1.6773 -0.0342 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8426 1.0273 -0.0561 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1020 -0.8851 -0.5556 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1824 -0.1969 0.4459 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6461 0.8777 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3902 1.6500 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8325 -0.3508 -0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7925 0.4432 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7741 1.9472 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8600 -0.0506 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3686 3.0283 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1314 -1.9976 0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8150 -1.1370 -1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0884 0.3196 -0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1661 -0.6537 0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7579 -0.9007 -0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8355 -1.8741 0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8473 -3.3023 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0611 -1.2669 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4522 -1.0434 0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7443 2.4668 -0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1885 3.7329 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2729 -1.9916 -1.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0601 -1.5279 -0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3174 -0.5294 -2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5873 1.1662 -0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1747 -0.5962 1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7665 -0.9850 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3395 -2.7202 1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5691 0.5802 0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5284 -3.8635 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9290 -3.1542 0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6471 -3.9073 -0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9126 -0.1979 0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0606 -1.9376 0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4077 -0.8339 1.7536 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 12 1 0 0 0 0
2 14 1 0 0 0 0
3 22 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 24 1 0 0 0 0
5 9 1 0 0 0 0
5 12 2 0 0 0 0
6 10 1 0 0 0 0
6 13 2 0 0 0 0
7 13 1 0 0 0 0
7 22 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
9 14 2 0 0 0 0
10 16 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
14 25 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 19 1 0 0 0 0
17 29 1 0 0 0 0
18 20 2 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
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 23 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide
4.2 InChl
InChI=1S/C16H16N4OS2/c1-9-4-6-12(7-5-9)19-15-20-13(8-22-15)14-10(2)17-16(23-14)18-11(3)21/h4-8H,1-3H3,(H,19,20)(H,17,18,21)
4.3 InChlKey
FLVVAYJIHWYZCI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)NC2=NC(=CS2)C3=C(N=C(S3)NC(=O)C)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
