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
-7.6866 -1.1056 -0.5136 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.4189 -0.2626 -0.4044 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.2616 0.7602 0.7372 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9115 -1.2704 -0.3807 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8431 0.9128 0.0308 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2164 -0.8920 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1472 0.4749 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1298 -0.1582 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1190 1.4570 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6300 1.5905 -0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4147 -1.6060 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3343 1.1878 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5863 -0.8807 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5490 0.4913 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5274 0.3241 0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3609 1.1103 -0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9652 -0.8993 0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6499 0.6673 -0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2541 -1.3423 0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0965 -0.5591 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5849 -2.2047 -0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2053 1.7476 0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3662 2.1146 -0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9072 2.6336 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9273 1.3288 -1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4411 -2.6709 -0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3159 2.2540 0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5438 -1.3956 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4764 1.0279 0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0627 2.0825 -0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3120 -1.5120 1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2978 1.2906 -1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5886 -2.3001 1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 10 1 0 0 0 0
3 15 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
6 7 1 0 0 0 0
6 11 2 0 0 0 0
7 12 2 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 14 2 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-(4-chlorophenoxy)ethylsulfanyl]-1H-benzimidazole
4.2 InChl
InChI=1S/C15H13ClN2OS/c16-11-5-7-12(8-6-11)19-9-10-20-15-17-13-3-1-2-4-14(13)18-15/h1-8H,9-10H2,(H,17,18)
4.3 InChlKey
KZEWVENYWPSSOZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)NC(=N2)SCCOC3=CC=C(C=C3)Cl
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
