3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
1.7075 -1.1417 -0.8490 S 0 0 1 0 0 0 0 0 0 0 0 0
-4.0107 -0.5597 -0.7901 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6703 2.5194 -0.3245 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9469 -2.6323 -0.7108 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4705 -0.7188 -0.8340 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2805 0.8601 0.1816 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8221 -2.4294 1.1122 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6889 -0.6330 0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6858 -1.2332 0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7052 -0.5614 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9591 -1.1619 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2275 -0.2778 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3867 0.1951 -0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1495 -0.2537 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8459 0.9663 -0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6193 1.1708 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4802 0.7595 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1457 -2.3954 0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0669 1.3659 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7784 0.2504 -0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0551 -2.9822 1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2615 2.2745 0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4012 1.3558 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6580 2.3508 0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8304 2.9120 0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6588 0.4588 0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1941 -0.9793 1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8500 -0.0486 1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8269 -1.1152 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1430 1.8075 -0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1341 0.7761 -1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6792 -1.5672 -1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2819 1.5298 -0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3470 1.0953 -1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6453 0.7151 -1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1066 -2.8981 0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7914 0.5429 0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7718 1.5857 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3529 -0.5231 -0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1475 -3.9451 1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6932 3.0528 1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4843 1.4411 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1705 3.1979 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 3.1611 1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5827 2.1176 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2488 3.8012 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 32 1 0 0 0 0
6 12 2 0 0 0 0
6 16 1 0 0 0 0
7 9 2 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 17 1 0 0 0 0
11 18 1 0 0 0 0
13 16 1 0 0 0 0
13 20 2 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 19 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 22 2 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 21 2 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 23 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
23 24 2 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methylsulfinyl]-1H-benzimidazole
4.2 InChl
InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)
4.3 InChlKey
YREYEVIYCVEVJK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCCCOC
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
