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
1.1514 -0.4754 1.0039 S 0 0 2 0 0 0 0 0 0 0 0 0
-4.7954 2.4715 0.5638 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.6198 1.6987 1.4763 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.4572 1.8379 -0.6985 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.3058 0.0647 -0.7213 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1740 -1.7512 1.8228 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9061 -0.2040 1.3920 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1747 0.4667 -0.5968 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1655 -2.6357 -0.3610 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4889 -0.9043 -0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9521 -1.3183 -0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9512 -0.3721 -0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8299 -0.0433 0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0195 0.2316 0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5368 0.6451 -0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2685 -0.8103 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6407 1.0708 -0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3664 0.2975 1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5355 -2.1603 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4369 1.1573 -1.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4584 -3.0243 -0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2482 0.8100 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7938 1.2327 -1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1994 0.1620 0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7771 1.5527 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0851 -1.7397 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6417 -0.0690 -1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8869 -0.5773 2.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9723 1.4512 -0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1803 1.2207 -1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5333 1.7035 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7166 -0.0312 2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5495 -2.5403 -0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0937 1.4883 -2.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6128 -4.0871 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3073 0.8803 0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5034 1.6265 -1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6784 -0.0429 1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0030 -0.5714 0.2611 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-[(R)-[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)/t25-/m1/s1
4.3 InChlKey
MJIHNNLFOKEZEW-RUZDIDTESA-N
4.4 Canonical SMILES
CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F
4.5 lsomeric SMILES
CC1=C(C=CN=C1C[S@@](=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F
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
