3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-1.0359 0.7797 -0.7482 S 0 0 1 0 0 0 0 0 0 0 0 0
8.1347 0.7798 0.5489 F 0 0 0 0 0 0 0 0 0 0 0 0
7.0933 1.1203 -1.3296 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.8698 -1.5346 -0.5029 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3821 -0.5255 0.0526 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0568 2.2926 -0.6538 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5509 -0.7993 -0.5289 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7578 0.8453 -0.7953 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8855 -0.8884 0.2883 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7116 1.6651 1.2453 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8296 0.1189 -0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6196 0.2036 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2591 -0.9579 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9184 0.1430 0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3776 0.4935 0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2074 0.3056 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0976 -1.9148 0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2740 -0.3671 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0269 -0.6565 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4840 -1.7477 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6146 0.0019 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0048 1.2015 0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0235 1.9903 1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4094 -2.7410 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9050 0.7936 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8354 -0.6020 -1.8992 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4581 0.5827 1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7742 -0.9405 0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8035 1.7025 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5901 1.1513 -1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6855 -2.7662 1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1417 -2.4828 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0428 1.5154 0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2759 2.9354 1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2744 -3.0477 -0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6881 -2.6601 1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6464 -3.5199 -0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3061 1.5559 0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2347 0.4028 -2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5901 -1.3316 -2.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9391 -0.7542 -2.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 25 1 0 0 0 0
3 25 1 0 0 0 0
4 18 1 0 0 0 0
4 24 1 0 0 0 0
5 19 1 0 0 0 0
5 25 1 0 0 0 0
7 21 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 15 2 0 0 0 0
10 23 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 30 1 0 0 0 0
17 20 2 0 0 0 0
17 31 1 0 0 0 0
18 21 2 0 0 0 0
19 20 1 0 0 0 0
20 32 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 33 1 0 0 0 0
23 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methylsulfinyl]-1H-benzimidazole
4.2 InChl
InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
4.3 InChlKey
IQPSEEYGBUAQFF-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=NC=C1)CS(=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
