3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-0.4368 -2.7723 -0.4636 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6449 2.3901 -0.5359 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8098 1.8244 -0.1376 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1307 0.6439 0.3704 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -1.4854 -0.2559 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0742 -0.5555 0.1502 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5585 1.9088 0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4677 0.3832 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4448 -0.5024 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9653 2.6672 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5160 -0.9521 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6042 1.1764 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7637 -1.5479 -0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4044 4.0146 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8378 0.5673 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9184 -0.7706 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7834 -1.6490 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2398 -1.3857 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7373 -0.0965 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1088 -2.4285 0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1038 0.1501 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4753 -2.1819 0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9728 -0.8926 0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6229 1.4943 -0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8012 1.7105 1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3374 2.5063 1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1702 2.0850 -0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7379 2.8259 -1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5502 2.2160 0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3624 0.3007 0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8367 -2.5865 -0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0091 4.5435 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3958 3.8896 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1845 4.6429 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7507 1.1472 0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8916 -1.2161 -0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0673 0.7059 -0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7406 -3.4389 0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1517 -2.9936 0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0407 -0.7214 0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0047 3.2934 -0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 24 1 0 0 0 0
2 41 1 0 0 0 0
3 24 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 9 2 0 0 0 0
5 11 1 0 0 0 0
6 9 1 0 0 0 0
6 17 1 0 0 0 0
6 30 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
10 14 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 2 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 16 2 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 23 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(1-propylbenzimidazol-2-yl)carbamoyl]benzoic acid
4.2 InChl
InChI=1S/C18H17N3O3/c1-2-10-21-15-9-4-3-8-14(15)19-18(21)20-16(22)12-6-5-7-13(11-12)17(23)24/h3-9,11H,2,10H2,1H3,(H,23,24)(H,19,20,22)
4.3 InChlKey
OWYWEJQTFNMMSF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCN1C2=CC=CC=C2N=C1NC(=O)C3=CC(=CC=C3)C(=O)O
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
