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
1.0010 0.8440 0.8807 S 0 0 1 0 0 0 0 0 0 0 0 0
-8.1121 0.7247 -0.7682 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.1454 1.1374 1.1355 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8707 -1.7660 0.1815 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3706 -0.5486 -0.1614 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9801 2.3353 0.6818 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5598 -1.0643 0.2051 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7925 0.8888 0.8160 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8666 -0.8725 -0.1742 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6674 1.7282 -0.8521 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8409 0.1387 0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6350 0.2438 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2371 -0.9551 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8749 0.1331 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3394 0.4617 -0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2234 0.3176 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0450 -1.9388 -0.8606 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2611 -0.5080 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0123 -0.6710 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4356 -1.7800 -0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6060 -0.1552 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9828 1.1383 -0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9841 2.0343 -0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5798 -2.0161 1.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9055 0.7683 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9150 -0.6188 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7033 -0.9471 -0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4358 0.5485 -1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8650 1.7629 1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6334 1.1783 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6064 -2.8039 -1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0698 -2.5357 -1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0022 1.5024 -0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2244 3.0557 -1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5012 -1.9832 2.1470 H 1 0 0 0 0 0 0 0 0 0 0 0
2.8605 -1.2953 1.9538 H 1 0 0 0 0 0 0 0 0 0 0 0
3.1501 -3.0182 1.6377 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.2928 1.5177 -0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2338 -0.3295 -0.8159 H 1 0 0 0 0 0 0 0 0 0 0 0
8.0855 0.1757 0.9256 H 1 0 0 0 0 0 0 0 0 0 0 0
8.5371 -1.4687 0.4907 H 1 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
M ISO 6 35 2 36 2 37 2 39 2 40 2 41 2
4. 国际命名与标识
4.1 IUPAC Name
2-[[3,4-bis(trideuteriomethoxy)pyridin-2-yl]methylsulfinyl]-6-(difluoromethoxy)-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)/i1D3,2D3
4.3 InChlKey
IQPSEEYGBUAQFF-WFGJKAKNSA-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
[2H]C([2H])([2H])OC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC([2H])([2H])[2H]
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
