3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
0.8522 -0.6874 0.8800 S 0 0 1 0 0 0 0 0 0 0 0 0
1.0285 -2.1313 0.4941 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6040 -0.0984 -0.3126 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9092 -1.0698 0.6848 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1904 0.9076 -0.0310 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7078 -0.6117 -1.3147 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6666 0.3053 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0317 -0.4013 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8356 -0.2471 0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1598 0.1595 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5567 0.8303 -0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8887 0.7931 0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3805 -0.7571 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2688 0.6242 0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4673 1.7750 -0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8694 -0.1620 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2728 0.1952 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2389 1.6333 1.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8265 1.4394 -0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0519 -0.7528 -1.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3429 -0.3614 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0008 -1.3828 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3778 1.3563 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2972 -0.0388 -1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8826 -2.0048 1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6610 -1.7367 0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8799 1.1004 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1304 2.7444 -1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5607 2.3724 1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7002 1.0151 2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9854 2.2049 2.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5394 2.1637 -1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4607 -1.3788 -2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6226 -1.1845 0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6963 -0.5946 -1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8664 0.5452 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5703 -2.1874 -0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7845 -1.5038 1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0881 -1.4468 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
3 17 1 0 0 0 0
3 22 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 25 1 0 0 0 0
5 9 2 0 0 0 0
5 11 1 0 0 0 0
6 10 1 0 0 0 0
6 20 2 0 0 0 0
7 10 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
10 12 2 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
13 17 2 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 19 2 0 0 0 0
15 28 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
17 19 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3,5-dimethylpyridin-2-yl)methylsulfinyl]-6-methoxy-1H-benzimidazole
4.2 InChl
InChI=1S/C16H17N3O2S/c1-10-6-11(2)15(17-8-10)9-22(20)16-18-13-5-4-12(21-3)7-14(13)19-16/h4-8H,9H2,1-3H3,(H,18,19)
4.3 InChlKey
ZMXZYNHJPJEPAE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(N=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC)C
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
