3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
-9.3000 0.7412 1.2628 I 0 0 0 0 0 0 0 0 0 0 0 0
7.5287 1.8086 0.9914 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.9681 2.1645 0.1806 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8552 0.7271 -2.0192 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8880 -0.0153 -0.0575 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1601 -0.2280 -0.7667 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2705 1.7033 0.4614 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4108 -0.7703 -0.3254 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7283 -0.8145 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1151 -0.3729 -1.7166 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7198 -0.7744 0.7737 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1261 0.4916 -1.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6936 -1.1136 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1882 -0.5239 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9093 1.3834 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0326 0.5379 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5197 -0.0278 -1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6693 -1.8078 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3877 0.3744 0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0430 -1.9992 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8926 -0.9202 0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7388 -0.4295 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4923 -1.2968 0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2925 0.7734 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7994 -0.9615 1.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5997 1.1089 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3532 0.2414 0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0382 -1.8569 -0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8184 -1.2706 -2.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8466 0.1526 -2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0343 -1.4727 1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6939 0.2136 1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0795 1.4173 -0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5184 0.7820 -2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7388 -2.1404 -0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3762 -1.0410 1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6383 2.6209 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0368 -2.6509 -0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0691 -1.6348 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4652 -2.9951 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9542 -1.1181 0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0725 -2.2371 1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7479 1.4963 -1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3691 -1.6517 1.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0108 2.0535 -0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 19 1 0 0 0 0
3 15 2 0 0 0 0
4 17 2 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 37 1 0 0 0 0
8 17 1 0 0 0 0
8 22 1 0 0 0 0
8 39 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
16 19 1 0 0 0 0
18 20 2 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 27 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)-N-(4-iodophenyl)piperidine-1-carboxamide
4.2 InChl
InChI=1S/C19H18BrIN4O2/c20-15-2-1-3-16-17(15)23-19(27)25(16)14-8-10-24(11-9-14)18(26)22-13-6-4-12(21)5-7-13/h1-7,14H,8-11H2,(H,22,26)(H,23,27)
4.3 InChlKey
FZLKVWWPFOLPKF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1N2C3=C(C(=CC=C3)Br)NC2=O)C(=O)NC4=CC=C(C=C4)I
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
