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
1.0135 0.7812 -0.7655 S 0 0 2 0 0 0 0 0 0 0 0 0
-8.1896 -0.2583 -0.8502 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.0971 1.5884 -0.4964 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8194 -1.5660 -0.5098 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3766 -0.3301 0.4654 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0622 2.2964 -0.7668 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5067 -0.8854 -0.7066 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7777 0.8960 -0.6848 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8819 -0.7828 0.4637 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7964 1.7383 1.0401 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8380 0.2197 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6317 0.2594 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2528 -0.8235 0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9552 0.2197 0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4160 0.5398 0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2165 0.4247 -0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0768 -1.7256 1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2684 -0.3735 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0216 -0.4826 0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4639 -1.5393 1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6126 -0.0317 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0498 1.1941 0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1104 2.0357 0.9277 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0058 -1.8289 -1.9008 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9422 0.2569 -0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1499 -1.8228 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5454 0.7218 1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7980 -0.8552 0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8354 1.7190 -1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6096 1.2712 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6531 -2.5498 1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1104 -2.2319 1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0918 1.4883 0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4002 3.0030 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1611 -2.4330 -2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0320 -0.9084 -2.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9211 -2.4074 -2.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3878 0.0651 -1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7421 -1.3016 0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4128 -2.4742 0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8202 -2.4396 -0.4495 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-[(S)-(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)/t26-/m0/s1
4.3 InChlKey
IQPSEEYGBUAQFF-SANMLTNESA-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
COC1=C(C(=NC=C1)C[S@](=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC
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
