3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-1.3874 -1.1002 0.9641 S 0 0 1 0 0 0 0 0 0 0 0 0
5.0313 2.5202 0.0806 F 0 0 0 0 0 0 0 0 0 0 0 0
6.9569 1.8860 -0.7246 F 0 0 0 0 0 0 0 0 0 0 0 0
6.4371 1.4396 1.3505 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2561 -0.1001 0.5467 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5804 -2.5915 0.9118 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1697 -0.8320 0.9604 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0832 0.7106 -0.2145 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1339 -2.3469 -1.0289 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4846 -0.6308 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9344 -1.1198 -0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9286 -0.3249 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9581 -0.3583 0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1414 -0.0144 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4380 0.9403 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2254 -0.8267 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6340 1.0247 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5329 -0.0278 0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4776 -2.0877 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1486 1.9492 -0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4070 -2.8014 -1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2241 0.9836 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5462 1.9555 -0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3252 0.2256 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9470 1.5270 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5349 0.4523 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0017 -1.0826 -1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3240 -1.6406 1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4959 1.4637 1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3511 1.7175 -0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8329 0.9790 1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0566 -0.7832 1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4742 -2.5153 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6313 2.7089 -1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5502 -3.7906 -1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3097 1.0131 -0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1111 2.7291 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9631 0.3266 -1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0725 -0.5743 -0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 25 1 0 0 0 0
3 25 1 0 0 0 0
4 25 1 0 0 0 0
5 16 1 0 0 0 0
5 24 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 28 1 0 0 0 0
8 13 2 0 0 0 0
8 15 1 0 0 0 0
9 11 2 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
14 15 1 0 0 0 0
14 18 2 0 0 0 0
15 20 2 0 0 0 0
16 19 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 22 1 0 0 0 0
18 32 1 0 0 0 0
19 21 2 0 0 0 0
19 33 1 0 0 0 0
20 23 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
22 23 2 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
24 25 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-benzimidazole
4.2 InChl
InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
4.3 InChlKey
MJIHNNLFOKEZEW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCC(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
