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
-1.0572 -0.4624 1.1938 S 0 0 2 0 0 0 0 0 0 0 0 0
8.0271 1.1421 0.3652 F 0 0 0 0 0 0 0 0 0 0 0 0
6.4155 2.4257 -0.3308 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.3974 1.5223 -0.8136 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2635 0.1876 -0.6358 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3365 0.9969 1.4949 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1595 1.5446 -0.5072 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5639 0.3859 0.7245 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1649 -1.7364 0.1993 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9989 -1.9438 0.1585 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7535 -0.1032 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6466 -0.6264 0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4784 -1.4296 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9077 -0.8572 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3998 -0.7929 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0081 0.4826 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5041 -2.2340 -0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0627 0.3965 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0173 -0.3326 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7718 -1.6670 -0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4445 0.4061 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1044 -0.7578 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3428 -1.8960 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5079 2.6559 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6771 1.2256 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5726 1.4673 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5505 -0.1850 -1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6165 -1.8739 -0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3970 1.3281 1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1523 1.5282 0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3234 -3.2719 -0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5725 -2.2811 -1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1740 -0.8448 0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8086 -2.8300 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5536 3.1902 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7254 2.3728 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2820 3.3308 -0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2473 1.1724 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0325 0.7744 -1.0397 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.8339 1.2312 0.7102 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.9798 2.4612 -0.5401 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 3 39 2 40 2 41 2
4. 国际命名与标识
4.1 IUPAC Name
6-(difluoromethoxy)-2-[[3-methoxy-4-(trideuteriomethoxy)pyridin-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)/i1D3
4.3 InChlKey
IQPSEEYGBUAQFF-FIBGUPNXSA-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
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
