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
-1.1754 0.9008 -0.8922 S 0 0 1 0 0 0 0 0 0 0 0 0
8.3181 -0.3914 -0.7491 F 0 0 0 0 0 0 0 0 0 0 0 0
7.6666 -0.7961 1.2858 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.7570 -1.6592 -0.4154 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3400 0.4251 -0.0830 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3506 2.4061 -0.9285 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4985 -1.2067 -0.4699 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5968 1.2438 -0.9812 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9103 -0.4666 0.2610 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9216 1.6794 1.0500 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7391 0.6715 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5315 0.5289 -0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2841 -0.3938 0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9835 0.3066 0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4710 0.5023 0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0899 0.9846 -0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2183 -1.2056 0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2764 -0.4944 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0060 0.1663 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5800 -0.9100 0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6477 -0.2664 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1570 0.9333 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2600 1.8652 1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9987 -1.9755 -1.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2284 -0.6806 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0119 -2.1676 0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5675 0.8662 1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7298 -0.7473 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5526 2.0508 -1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4131 1.8218 -1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8964 -2.0402 1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2794 -1.5358 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2217 1.1395 0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6064 2.8169 1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1340 -1.0773 -2.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8701 -2.6304 -1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1275 -2.5187 -2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8165 -1.6305 -0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6616 -2.8547 -0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6018 -1.6743 1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1974 -2.7422 0.9032 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-[(R)-(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-/m1/s1
4.3 InChlKey
IQPSEEYGBUAQFF-AREMUKBSSA-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
