3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
1.3543 0.7374 0.7975 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.7132 -2.0166 -1.0925 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.5546 -0.9738 -0.5635 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.3587 -1.9404 0.9893 F 0 0 0 0 0 0 0 0 0 0 0 0
0.7921 -0.2610 1.7035 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3984 2.1442 1.1905 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1819 -0.2874 0.4400 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4108 -1.0686 0.4700 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9324 1.0460 0.0265 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1865 2.3822 -0.6486 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4726 0.6371 -0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9790 0.2272 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9409 1.0630 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8951 0.1277 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7312 -1.0872 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0331 0.2445 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1920 0.5775 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5548 -1.3168 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6590 -2.1227 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3330 0.5811 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4872 1.9287 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4583 2.7823 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9478 -1.7696 -0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2809 -0.4423 -0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5080 0.0398 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2934 -1.2323 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9562 1.3426 -1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5909 -0.3582 -1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8561 -1.8705 0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4437 -1.9418 -0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8453 -1.6799 -0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1844 -1.5328 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3980 -3.1521 0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6017 1.6094 -0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4692 2.3486 0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6343 3.8464 -0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7041 -2.5437 -0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2910 -0.1990 -1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5183 0.5742 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9825 0.6581 0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 26 1 0 0 0 0
3 26 1 0 0 0 0
4 26 1 0 0 0 0
7 17 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 29 1 0 0 0 0
9 12 2 0 0 0 0
9 16 1 0 0 0 0
10 13 2 0 0 0 0
10 22 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
13 14 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 19 2 0 0 0 0
16 20 2 0 0 0 0
17 21 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 23 1 0 0 0 0
19 33 1 0 0 0 0
20 24 1 0 0 0 0
20 34 1 0 0 0 0
21 22 2 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
23 24 2 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
25 26 1 0 0 0 0
25 39 1 0 0 0 0
25 40 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]methylsulfonyl]-1H-benzimidazole
4.2 InChl
InChI=1S/C16H14F3N3O3S/c1-10-13(20-7-6-14(10)25-9-16(17,18)19)8-26(23,24)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
4.3 InChlKey
TVMJMCGRSSSSDJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CN=C1CS(=O)(=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
