3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
1.1975 3.7137 1.2054 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6614 4.4946 -0.2249 F 0 0 0 0 0 0 0 0 0 0 0 0
3.3327 3.6446 1.6915 F 0 0 0 0 0 0 0 0 0 0 0 0
6.5977 -1.9268 -0.5116 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5015 2.2469 0.0986 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3214 0.5323 -0.6845 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4678 -0.3410 -0.5757 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9222 -1.9589 0.8787 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1200 0.2676 -1.4033 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9082 -0.9137 -0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7967 -1.2003 0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3686 -1.7649 -1.4665 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4336 -1.0946 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2700 -1.0671 0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8673 -1.6005 -1.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2521 -0.7462 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6848 0.6973 -1.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5625 -1.7566 0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0525 -0.3285 -0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4779 -2.3993 1.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0756 -0.9790 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5641 2.0949 -0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7956 -1.9962 1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4769 -0.5812 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8245 -0.1184 -1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5062 -0.6777 1.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7783 -0.3194 0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1565 0.2004 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4328 3.5313 0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3806 0.7555 -2.7535 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8554 -0.4089 1.9282 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0905 0.1397 -0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6121 -2.2233 1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5515 -0.5216 1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8209 -1.4985 -2.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1518 -2.8208 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5250 -0.0329 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8937 -1.3571 1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1988 -2.2774 -2.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1138 -0.5788 -2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9418 0.5610 -2.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6631 0.5627 -2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2284 0.4848 -1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2704 -3.1943 2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5507 2.2607 -0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7644 2.8369 -1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5858 -2.5231 1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1348 -0.0374 -1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2292 -1.0296 2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1414 -0.0350 -3.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7532 1.6318 -2.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4288 1.0395 -2.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2833 0.5802 2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4783 -0.7991 2.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6558 -1.0753 1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 29 1 0 0 0 0
3 29 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 22 1 0 0 0 0
5 29 1 0 0 0 0
6 28 2 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 13 2 0 0 0 0
8 18 1 0 0 0 0
9 25 1 0 0 0 0
9 28 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 22 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
19 43 1 0 0 0 0
20 23 2 0 0 0 0
20 44 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 48 1 0 0 0 0
26 27 2 0 0 0 0
26 49 1 0 0 0 0
27 28 1 0 0 0 0
27 31 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one
4.2 InChl
InChI=1S/C22H24F3N3O3/c1-14-11-17(13-27(2)21(14)29)16-3-4-18-19(12-16)28(7-10-31-22(23,24)25)20(26-18)15-5-8-30-9-6-15/h3-4,11-13,15H,5-10H2,1-2H3
4.3 InChlKey
KPWWFNXRLAAREN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CN(C1=O)C)C2=CC3=C(C=C2)N=C(N3CCOC(F)(F)F)C4CCOCC4
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
