3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-0.1921 -0.0816 -1.4153 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2095 1.0240 -2.2860 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7161 -1.3267 -1.9849 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6648 0.2834 0.8087 O 0 5 0 0 0 0 0 0 0 0 0 0
4.7165 1.5749 -0.6918 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3346 0.5519 -0.3868 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2645 1.9024 1.1136 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6768 0.6074 0.1064 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.6044 0.0698 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2058 -0.5462 -0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1795 1.6463 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1643 0.9297 0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1203 -1.6194 0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3646 0.1981 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2904 -1.0115 -0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0776 2.4219 0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4860 0.7129 1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2327 -1.9611 1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4772 -0.1438 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1263 -2.4299 0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4111 -1.2235 1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6049 -1.2123 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1939 -0.3667 0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4102 1.0360 -1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8802 -1.6863 -1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8457 1.8906 1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4558 2.6996 -0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1014 3.3631 1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9527 1.3642 1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1999 -2.7992 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3612 -2.9849 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0021 -3.1907 1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9688 -1.8213 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2577 -1.5186 1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1794 -2.0415 -0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2175 -0.5481 0.9426 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 6 1 0 0 0 0
1 10 1 0 0 0 0
4 8 1 0 0 0 0
5 8 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 19 1 0 0 0 0
9 12 1 0 0 0 0
9 15 2 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 16 1 0 0 0 0
12 17 2 0 0 0 0
13 18 1 0 0 0 0
13 20 1 0 0 0 0
14 19 2 0 0 0 0
14 24 1 0 0 0 0
15 22 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 23 1 0 0 0 0
17 29 1 0 0 0 0
18 21 2 0 0 0 0
18 30 1 0 0 0 0
19 21 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
21 34 1 0 0 0 0
22 23 2 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
M CHG 2 4 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-1-(2-methyl-5-nitrophenyl)sulfonylbenzimidazole
4.2 InChl
InChI=1S/C15H13N3O4S/c1-10-7-8-12(18(19)20)9-15(10)23(21,22)17-11(2)16-13-5-3-4-6-14(13)17/h3-9H,1-2H3
4.3 InChlKey
ILVCPQPMRPHZSG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)N2C(=NC3=CC=CC=C32)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
