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
1.5800 1.1467 0.0081 S 0 0 0 0 0 0 0 0 0 0 0 0
6.7432 1.2652 0.0081 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7555 -0.7794 -0.0257 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9060 0.0380 0.0029 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7543 -1.4371 0.0055 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6139 1.3248 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4581 1.5279 1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4505 1.5278 -1.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1592 2.8850 1.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1518 2.8849 -1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9893 3.0809 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5114 -1.1913 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4457 -0.1597 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4535 -2.0963 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8517 -1.5790 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7307 -3.4738 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1093 -2.9539 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0692 -3.8860 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1564 0.2461 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3530 1.1874 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6663 0.4419 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8584 2.1164 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8155 1.4604 2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2179 0.7499 1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2096 0.7497 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8028 1.4603 -2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4101 3.6831 1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8041 2.9733 2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7916 2.9732 -2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4022 3.6831 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8236 2.3686 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4266 4.0857 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6761 -0.8779 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0704 -4.2061 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1390 -3.3029 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3009 -4.9480 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1942 -0.4022 0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1953 -0.3997 -0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3262 1.8354 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3406 1.8105 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5870 0.7649 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 21 1 0 0 0 0
2 41 1 0 0 0 0
3 21 2 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 13 2 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
14 16 2 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
17 18 2 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(1-cyclohexylbenzimidazol-2-yl)sulfanylpropanoic acid
4.2 InChl
InChI=1S/C16H20N2O2S/c19-15(20)10-11-21-16-17-13-8-4-5-9-14(13)18(16)12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,19,20)
4.3 InChlKey
QPHBYFQFLMXRFV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)N2C3=CC=CC=C3N=C2SCCC(=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
