3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
7.9446 1.2582 0.1896 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-8.7116 -1.3049 0.8459 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.3047 1.4362 -0.6856 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.3367 0.4661 -2.4883 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.6856 -1.1828 -2.0817 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.1523 0.8080 -1.3416 F 0 0 0 0 0 0 0 0 0 0 0 0
5.2875 1.6436 -1.4426 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5602 0.8508 -1.0605 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8978 0.7470 0.1805 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2044 0.8490 1.6658 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0104 -0.0273 1.0723 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9657 -0.8664 2.1042 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3223 -1.5921 -0.7633 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4267 -2.6733 -0.3060 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3221 -1.4065 0.3116 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9043 1.8134 0.1492 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5453 1.3436 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4117 2.9661 1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7909 0.7592 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0126 0.7636 -0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1355 0.5151 1.6356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2095 0.5262 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9149 -0.4092 -0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3758 -0.3310 1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3956 -0.3592 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0394 -0.0607 -0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2401 -0.2796 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0378 -0.9109 0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1265 -0.0741 -1.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2849 -1.1431 1.9992 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9547 -1.4574 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1247 -2.6675 -0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9026 2.2052 -0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5165 2.6438 2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3897 3.3275 0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7117 3.8085 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7692 -0.0181 0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5739 0.0919 2.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5867 -0.2473 1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5900 0.3646 -1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7262 -1.5716 2.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6747 -3.6307 -0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8441 -0.5648 0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8216 -2.2859 0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 28 1 0 0 0 0
3 17 1 0 0 0 0
3 19 1 0 0 0 0
4 29 1 0 0 0 0
5 29 1 0 0 0 0
6 29 1 0 0 0 0
7 20 2 0 0 0 0
8 22 2 0 0 0 0
9 16 1 0 0 0 0
9 20 1 0 0 0 0
9 37 1 0 0 0 0
10 17 2 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 24 1 0 0 0 0
11 39 1 0 0 0 0
12 24 2 0 0 0 0
12 30 1 0 0 0 0
13 23 1 0 0 0 0
13 32 2 0 0 0 0
14 31 2 0 0 0 0
14 32 1 0 0 0 0
15 31 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
21 38 1 0 0 0 0
23 27 2 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
26 40 1 0 0 0 0
27 31 1 0 0 0 0
28 30 2 0 0 0 0
30 41 1 0 0 0 0
32 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1R)-1-[(6-amino-5-chloropyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-1,3-thiazole-5-carboxamide
4.2 InChl
InChI=1S/C17H12Cl2F3N7O2S/c1-6(28-15(31)12-11(19)13(23)27-5-26-12)16-25-4-9(32-16)14(30)29-10-2-7(17(20,21)22)8(18)3-24-10/h2-6H,1H3,(H,28,31)(H2,23,26,27)(H,24,29,30)/t6-/m1/s1
4.3 InChlKey
VWMJHAFYPMOMGF-ZCFIWIBFSA-N
4.4 Canonical SMILES
CC(C1=NC=C(S1)C(=O)NC2=NC=C(C(=C2)C(F)(F)F)Cl)NC(=O)C3=C(C(=NC=N3)N)Cl
4.5 lsomeric SMILES
C[C@H](C1=NC=C(S1)C(=O)NC2=NC=C(C(=C2)C(F)(F)F)Cl)NC(=O)C3=C(C(=NC=N3)N)Cl
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
