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
6.1641 1.6005 -0.1073 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0209 2.8020 0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0098 -0.5155 -0.9533 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1179 -2.1862 0.1962 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6151 -0.1949 0.0042 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8132 1.9263 -0.0663 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8787 0.4579 0.1070 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1353 -3.1953 -0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2792 -2.6538 1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2013 -3.9329 -0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6191 -3.3838 1.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5987 -4.4950 0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9975 -1.0986 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2131 -0.2568 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4995 0.2191 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3725 -1.3498 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7198 1.0481 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3655 1.3144 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0199 1.1691 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4814 -1.3459 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7286 3.3632 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5375 1.6914 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0209 1.6206 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6790 0.5226 -0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6945 2.6745 0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0712 0.4756 -0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0868 2.6275 0.7932 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7751 1.5281 0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7707 -0.4326 -2.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9476 -3.9104 -0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3194 -2.7211 -1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3748 -1.8100 2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4960 -3.3197 1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1403 -4.7433 -1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9835 -3.2471 -1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4127 -2.6682 1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8600 -3.8007 2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5871 -4.9631 0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8891 -5.2748 0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7669 -2.3594 0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0660 2.3487 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4443 -0.3832 0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3108 -1.9038 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5268 -1.0281 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2672 -1.9813 -0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1721 3.6547 -1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7302 3.7993 -0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2153 3.7307 0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1758 3.5357 1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6142 -0.3782 -0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6350 3.4462 1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8591 1.4913 0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0766 -1.2286 -2.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3230 0.5292 -2.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7074 -0.5741 -2.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 22 2 0 0 0 0
3 24 1 0 0 0 0
3 29 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
5 14 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
6 21 1 0 0 0 0
7 15 1 0 0 0 0
7 22 1 0 0 0 0
7 42 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 18 2 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
18 41 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
25 27 1 0 0 0 0
25 49 1 0 0 0 0
26 28 1 0 0 0 0
26 50 1 0 0 0 0
27 28 2 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(1,3-dimethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-2-methoxybenzamide
4.2 InChl
InChI=1S/C22H26N4O3/c1-24-18-13-16(23-21(27)15-9-5-6-10-20(15)29-3)17(26-11-7-4-8-12-26)14-19(18)25(2)22(24)28/h5-6,9-10,13-14H,4,7-8,11-12H2,1-3H3,(H,23,27)
4.3 InChlKey
LTUGYAOMCKNTGG-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=C(C=C(C(=C2)NC(=O)C3=CC=CC=C3OC)N4CCCCC4)N(C1=O)C
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
