3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
1.2542 0.2412 -0.7486 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.0897 0.4905 1.0991 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2773 1.1784 -1.8688 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4369 -0.9681 -0.8191 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1248 3.5441 -0.4355 O 0 5 0 0 0 0 0 0 0 0 0 0
-7.1873 -2.9473 -0.1944 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8542 2.8135 -0.0688 N 0 3 0 0 0 0 0 0 0 0 0 0
3.2665 -1.4042 0.1683 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9508 0.4963 -0.7591 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7631 1.1396 0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6543 1.5831 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7204 0.7887 0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9058 -0.2329 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0192 1.2436 0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6355 -1.4327 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0388 -0.2357 -0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4817 -0.5417 1.5562 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2372 2.4822 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1486 3.2558 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0065 0.1069 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6473 -1.2161 0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5284 -2.3740 0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4106 0.0559 -0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6309 -1.7012 -0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8899 -2.0673 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3252 -0.8745 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1304 -3.4241 -1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4469 1.9876 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9228 0.5055 1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6367 -2.1215 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3381 -0.8390 2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6389 -0.5487 2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3541 -1.3218 0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2424 2.8614 -0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2358 4.2272 -0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7728 0.8845 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4906 -0.0010 -0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8711 -1.9746 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1516 -1.1222 1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1880 -3.2991 1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7590 0.9799 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4347 -0.9658 -0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1179 -1.8242 -1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6224 -2.7714 1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3901 -0.6642 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9640 -2.7220 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6511 -3.5803 -2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5214 -4.3817 -0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
5 7 1 0 0 0 0
6 24 1 0 0 0 0
6 27 1 0 0 0 0
7 11 2 0 0 0 0
7 19 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 30 1 0 0 0 0
9 13 2 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 22 2 0 0 0 0
16 23 2 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 19 2 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 24 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 25 1 0 0 0 0
22 40 1 0 0 0 0
23 26 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 26 2 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
M CHG 2 5 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
2-[[4-(3-methoxypropoxy)-3-methyl-1-oxidopyridin-1-ium-2-yl]methylsulfonyl]-1H-benzimidazole
4.2 InChl
InChI=1S/C18H21N3O5S/c1-13-16(21(22)9-8-17(13)26-11-5-10-25-2)12-27(23,24)18-19-14-6-3-4-7-15(14)20-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,19,20)
4.3 InChlKey
FZBHTBNDQGWAAS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C[N+](=C1CS(=O)(=O)C2=NC3=CC=CC=C3N2)[O-])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
