3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
-0.2789 0.9569 -1.3146 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0873 0.1355 -2.4681 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5923 2.3786 -1.4783 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9925 0.8168 -0.2477 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4044 1.3135 1.3955 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6497 2.8636 0.8673 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8650 -0.2391 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6963 0.2267 -0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7364 0.0947 0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3555 1.7176 0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9637 -1.4216 -0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5174 1.0212 0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9449 -1.1182 -0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7740 -0.7920 1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9041 -0.9091 0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6326 0.4475 0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0602 -1.6920 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0021 -2.2924 -0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8923 -1.9851 0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0962 -1.5230 1.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2794 -1.7047 -1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3230 2.0773 0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2988 -1.7443 -1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4706 -0.5626 1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2811 1.0672 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2597 -2.7506 -0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1148 -3.2290 -1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6885 -2.6828 0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1546 3.1109 0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9043 3.5427 1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9057 -0.7935 1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8278 -1.9025 2.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4915 -2.3513 0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
1 8 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 9 1 0 0 0 0
5 10 2 0 0 0 0
6 10 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 14 2 0 0 0 0
11 18 1 0 0 0 0
11 21 1 0 0 0 0
12 16 1 0 0 0 0
12 22 1 0 0 0 0
13 17 2 0 0 0 0
13 23 1 0 0 0 0
14 19 1 0 0 0 0
14 24 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
16 25 1 0 0 0 0
17 26 1 0 0 0 0
18 19 2 0 0 0 0
18 27 1 0 0 0 0
19 28 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-methylphenyl)sulfonylbenzimidazol-2-amine
4.2 InChl
InChI=1S/C14H13N3O2S/c1-10-6-8-11(9-7-10)20(18,19)17-13-5-3-2-4-12(13)16-14(17)15/h2-9H,1H3,(H2,15,16)
4.3 InChlKey
SRFABRWQVPCPRG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C3=CC=CC=C3N=C2N
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
