3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 37 0 0 0 0 0 0 0999 V2000
0.1424 0.1413 -1.9491 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8202 -0.8744 -2.7274 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4361 1.3299 -2.5387 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3674 0.6894 -0.8647 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6735 2.0863 0.1426 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0802 -0.6014 -0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9062 0.1405 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0547 -0.0995 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8669 -0.5348 0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8918 0.8084 0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1994 -1.9890 -1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7264 1.9659 -0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7997 1.5377 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9735 -1.9320 0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0582 -1.4687 0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1446 -2.6530 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6929 0.2071 1.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7923 0.3402 1.5755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6283 2.2588 0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9607 -1.9172 1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5730 1.5949 1.6621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8132 -1.0305 1.8619 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5796 -2.5852 -1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3117 2.7858 -1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0810 2.1335 -0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7053 -2.4720 1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4246 -2.1740 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2388 -3.7332 -0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4381 -0.2910 2.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4591 1.0209 2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5324 3.3387 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0030 -2.9771 1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2167 2.1567 2.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5050 -1.4093 2.6100 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 6 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 10 1 0 0 0 0
5 12 2 0 0 0 0
6 7 1 0 0 0 0
6 11 2 0 0 0 0
7 9 1 0 0 0 0
7 13 2 0 0 0 0
8 10 1 0 0 0 0
8 15 2 0 0 0 0
9 14 1 0 0 0 0
9 17 2 0 0 0 0
10 18 2 0 0 0 0
11 16 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
13 19 1 0 0 0 0
13 25 1 0 0 0 0
14 16 2 0 0 0 0
14 26 1 0 0 0 0
15 20 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 21 1 0 0 0 0
17 29 1 0 0 0 0
18 22 1 0 0 0 0
18 30 1 0 0 0 0
19 21 2 0 0 0 0
19 31 1 0 0 0 0
20 22 2 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-naphthalen-1-ylsulfonylbenzimidazole
4.2 InChl
InChI=1S/C17H12N2O2S/c20-22(21,19-12-18-15-9-3-4-10-16(15)19)17-11-5-7-13-6-1-2-8-14(13)17/h1-12H
4.3 InChlKey
OWLBJCZHBXHQPQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=CC=C2S(=O)(=O)N3C=NC4=CC=CC=C43
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
