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
1.0177 -2.5369 -0.9770 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8426 0.1301 0.8721 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7226 -1.6019 -0.5156 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3288 -0.7495 0.3948 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4175 1.1808 1.7705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1380 -0.1419 0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1219 2.5078 1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0348 -0.7684 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0364 -1.2268 -0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0101 2.4177 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3526 0.4498 0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2059 -1.7662 -0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5064 -0.1000 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4365 -1.1882 -0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3072 2.6650 0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2661 2.0887 -1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2548 -1.6144 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3538 2.5817 -0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7808 2.0052 -2.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6795 -1.3452 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0906 2.2517 -1.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6525 -1.7127 -0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9798 -0.7367 1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9889 -1.4601 -0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3162 -0.4839 1.6352 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3207 -0.8456 0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5537 0.8292 2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2166 1.3317 2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0236 2.8703 0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8854 3.2706 1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4122 1.2965 1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1622 -2.6116 -1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6825 -0.0051 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4756 0.3291 0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3508 -1.5934 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5227 2.9181 1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2825 1.9013 -1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3741 2.7705 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5759 1.7482 -3.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9059 2.1846 -2.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4122 -2.1856 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2380 -0.4774 2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7711 -1.7403 -1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5760 -0.0138 2.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3613 -0.6502 0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
3 8 2 0 0 0 0
3 9 1 0 0 0 0
4 8 1 0 0 0 0
4 17 1 0 0 0 0
4 33 1 0 0 0 0
5 7 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 9 1 0 0 0 0
6 11 2 0 0 0 0
7 10 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
9 12 2 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 14 2 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
15 18 1 0 0 0 0
15 36 1 0 0 0 0
16 19 2 0 0 0 0
16 37 1 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 38 1 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
23 25 2 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 26 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[1-(2-phenylethyl)benzimidazol-2-yl]benzamide
4.2 InChl
InChI=1S/C22H19N3O/c26-21(18-11-5-2-6-12-18)24-22-23-19-13-7-8-14-20(19)25(22)16-15-17-9-3-1-4-10-17/h1-14H,15-16H2,(H,23,24,26)
4.3 InChlKey
CDUDZZGLFOFINU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCN2C3=CC=CC=C3N=C2NC(=O)C4=CC=CC=C4
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
