3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-1.0064 0.9681 0.7533 S 0 0 0 0 0 0 0 0 0 0 0 0
7.5077 -1.8233 -1.4281 F 0 0 0 0 0 0 0 0 0 0 0 0
6.1779 -2.7419 0.0269 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.3490 0.0521 1.8382 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4483 2.3600 0.7994 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1018 -1.9362 0.2676 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8690 -1.8855 0.3405 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3398 -0.4856 -0.0612 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1402 2.3548 -1.6624 O 0 5 0 0 0 0 0 0 0 0 0 0
1.4753 -0.1810 0.4116 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4835 2.0304 0.6350 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7672 1.3501 -1.1890 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.6023 0.2631 -0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7328 0.9525 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0984 0.2422 -0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7928 0.1903 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7715 1.5749 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7809 -0.8509 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9655 -0.5436 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1708 -0.8283 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9829 2.2858 0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1620 0.1799 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1480 1.3621 -1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8599 0.2818 -0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1729 1.5696 0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3636 -3.1860 -0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1612 -1.8670 1.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3022 -1.6885 -0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1866 -0.7437 -0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2221 0.8668 -1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1180 -1.1250 0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9182 -1.6233 0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0018 3.3656 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6100 2.2585 -1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9451 0.3132 -0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1158 2.1105 0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4332 -3.7615 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1061 -3.7493 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6937 -3.0623 -1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7046 -2.7828 1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7917 -1.0073 1.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2380 -1.8379 2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5299 -1.7178 -1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 28 1 0 0 0 0
3 28 1 0 0 0 0
6 18 1 0 0 0 0
6 26 1 0 0 0 0
7 20 1 0 0 0 0
7 27 1 0 0 0 0
8 22 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 31 1 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
12 15 2 0 0 0 0
12 23 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
15 18 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 21 1 0 0 0 0
18 20 2 0 0 0 0
19 22 2 0 0 0 0
19 32 1 0 0 0 0
20 24 1 0 0 0 0
21 25 2 0 0 0 0
21 33 1 0 0 0 0
22 25 1 0 0 0 0
23 24 2 0 0 0 0
23 34 1 0 0 0 0
24 35 1 0 0 0 0
25 36 1 0 0 0 0
26 37 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
28 43 1 0 0 0 0
M CHG 2 9 -1 12 1
4. 国际命名与标识
4.1 IUPAC Name
6-(difluoromethoxy)-2-[(3,4-dimethoxy-1-oxidopyridin-1-ium-2-yl)methylsulfonyl]-1H-benzimidazole
4.2 InChl
InChI=1S/C16H15F2N3O6S/c1-25-13-5-6-21(22)12(14(13)26-2)8-28(23,24)16-19-10-4-3-9(27-15(17)18)7-11(10)20-16/h3-7,15H,8H2,1-2H3,(H,19,20)
4.3 InChlKey
BNTHABONYHEKQR-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=[N+](C=C1)[O-])CS(=O)(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC
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
