3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
-0.7341 -3.3613 -1.3361 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.9430 0.9460 -2.2046 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.6070 2.1854 -2.8549 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.2641 2.9015 -1.3096 F 0 0 0 0 0 0 0 0 0 0 0 0
5.5677 2.2969 1.3485 F 0 0 0 0 0 0 0 0 0 0 0 0
6.7239 0.5404 1.9017 F 0 0 0 0 0 0 0 0 0 0 0 0
6.8637 1.3376 -0.1103 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.7159 -0.1952 0.7350 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8055 1.8610 -0.1408 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3738 -0.9909 -0.3698 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6005 -2.2411 -0.7283 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7003 -0.1199 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7769 1.1499 -0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3620 1.0382 0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7329 -1.1720 -0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0926 -1.2554 1.5546 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4675 1.1978 1.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9282 1.7765 -1.7333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1199 -2.3928 -1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1343 -1.0970 2.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2509 -2.0801 -0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8372 0.1759 2.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7031 -1.4047 -0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8348 0.2121 0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4608 -0.1220 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0114 -1.8789 -0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5266 0.6862 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0772 -1.0704 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9748 1.0763 0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5315 -2.1799 1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9992 2.1425 1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1140 -2.7588 -1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4652 -1.8897 3.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6752 0.2784 3.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9424 -3.1411 -1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4654 0.2943 0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2145 -2.8761 -0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3171 1.6823 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0931 -1.4484 -0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 21 1 0 0 0 0
2 18 1 0 0 0 0
3 18 1 0 0 0 0
4 18 1 0 0 0 0
5 29 1 0 0 0 0
6 29 1 0 0 0 0
7 29 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
9 13 1 0 0 0 0
9 14 2 0 0 0 0
10 15 1 0 0 0 0
10 21 2 0 0 0 0
11 21 1 0 0 0 0
11 23 1 0 0 0 0
11 35 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
15 19 2 0 0 0 0
16 20 2 0 0 0 0
16 30 1 0 0 0 0
17 22 2 0 0 0 0
17 31 1 0 0 0 0
19 32 1 0 0 0 0
20 22 1 0 0 0 0
20 33 1 0 0 0 0
22 34 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
24 29 1 0 0 0 0
25 27 1 0 0 0 0
25 36 1 0 0 0 0
26 28 2 0 0 0 0
26 37 1 0 0 0 0
27 38 1 0 0 0 0
28 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
4.2 InChl
InChI=1S/C18H10F6N4S/c19-17(20,21)10-4-6-11(7-5-10)25-16-26-12(9-29-16)14-15(18(22,23)24)27-13-3-1-2-8-28(13)14/h1-9H,(H,25,26)
4.3 InChlKey
KYPPJHVEENIEGO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=NC(=C(N2C=C1)C3=CSC(=N3)NC4=CC=C(C=C4)C(F)(F)F)C(F)(F)F
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
