3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
5.9275 -2.9864 -1.0144 S 0 0 0 0 0 0 0 0 0 0 0 0
-9.5645 -0.2205 -0.6733 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.6094 1.7271 -0.8228 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.3058 0.2510 -2.3824 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1369 1.7619 0.3370 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5256 0.4109 -0.0922 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6071 -0.7293 1.5608 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2288 0.8062 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9289 -0.7633 1.3331 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5806 -0.4370 -0.3002 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8330 -1.1274 -0.8074 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6161 0.4436 -0.6570 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1542 0.6284 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2302 0.2360 0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8456 -0.1286 0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2194 -0.1451 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2903 0.1523 0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9478 0.3742 -0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6557 1.1185 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9915 0.5186 1.7308 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8316 1.3885 0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0150 -1.1507 1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9943 1.4985 -0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3302 0.8985 1.6353 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3890 -1.1672 0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2867 -1.6699 1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3978 0.3931 -1.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0564 0.7999 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3885 1.1451 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2398 0.1307 -0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5101 -1.3386 -0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1456 -2.8190 -0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8204 1.1711 -1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5831 1.1441 -0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0225 1.2092 -1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6308 0.1525 2.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1929 -1.5754 1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1497 -1.3471 2.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3781 1.8797 -1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9759 0.8138 2.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3708 -1.5853 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4192 -2.4658 2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7340 2.1497 0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2341 -0.3038 -0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8765 1.3960 -0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9540 -2.5290 0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7047 -2.0827 -1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6637 -3.7836 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
1 32 1 0 0 0 0
2 27 1 0 0 0 0
3 27 1 0 0 0 0
4 27 1 0 0 0 0
5 21 1 0 0 0 0
5 28 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 38 1 0 0 0 0
8 14 2 0 0 0 0
8 17 1 0 0 0 0
9 17 2 0 0 0 0
10 28 2 0 0 0 0
10 31 1 0 0 0 0
11 30 1 0 0 0 0
11 31 2 0 0 0 0
12 30 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 14 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
15 18 1 0 0 0 0
15 22 2 0 0 0 0
16 18 2 0 0 0 0
16 25 1 0 0 0 0
16 27 1 0 0 0 0
18 33 1 0 0 0 0
19 23 1 0 0 0 0
19 35 1 0 0 0 0
20 24 2 0 0 0 0
20 36 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 26 1 0 0 0 0
22 37 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
25 26 2 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 43 1 0 0 0 0
32 46 1 0 0 0 0
32 47 1 0 0 0 0
32 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methylsulfanyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine
4.2 InChl
InChI=1S/C20H16F3N7OS/c1-32-19-26-15(24)10-16(27-19)31-14-7-5-11(6-8-14)17-28-18(30-29-17)25-13-4-2-3-12(9-13)20(21,22)23/h2-10H,1H3,(H2,24,26,27)(H2,25,28,29,30)
4.3 InChlKey
CMYHZFCJPORPHY-UHFFFAOYSA-N
4.4 Canonical SMILES
CSC1=NC(=CC(=N1)OC2=CC=C(C=C2)C3=NC(=NN3)NC4=CC=CC(=C4)C(F)(F)F)N
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
