3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
-0.3687 -0.7081 -0.7045 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7347 0.2926 -1.7037 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7167 -2.1123 -0.9091 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3985 1.7776 -0.1936 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8356 1.1048 0.5425 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0197 0.5506 -0.1503 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1803 -1.6209 -0.5965 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1090 -1.4519 1.0801 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0594 -0.2036 0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3596 -0.6015 -0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5509 -0.2690 0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2643 0.8362 0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3554 0.2550 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4296 -1.1061 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6468 0.7198 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2613 -0.4813 0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4708 1.0373 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5816 2.1139 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6831 -1.7408 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4551 -1.5274 0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7104 0.3893 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8169 -0.9750 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7379 -0.6567 0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6424 1.8850 -1.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6659 2.4926 0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7141 -0.9296 1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6592 0.7670 1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5993 1.4591 -0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3204 2.0886 0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2584 2.9667 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7304 2.3520 0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2696 2.1148 -1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7763 -2.8003 -0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8733 -2.4908 1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7917 -1.4568 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0431 -0.8405 -0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0722 -1.5047 1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2623 0.2276 0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2522 2.7760 -1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1898 1.0124 -1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7029 1.9947 -2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2723 3.0325 -0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6592 2.9044 1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0616 2.6536 1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
4 15 1 0 0 0 0
4 24 1 0 0 0 0
5 21 1 0 0 0 0
5 25 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 28 1 0 0 0 0
7 10 2 0 0 0 0
7 14 1 0 0 0 0
8 11 2 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
11 12 1 0 0 0 0
12 15 2 0 0 0 0
12 18 1 0 0 0 0
13 14 2 0 0 0 0
13 17 1 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
16 20 2 0 0 0 0
16 23 1 0 0 0 0
17 21 2 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 22 2 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
21 22 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfonyl]-1H-benzimidazole
4.2 InChl
InChI=1S/C17H19N3O4S/c1-10-8-18-15(11(2)16(10)24-4)9-25(21,22)17-19-13-6-5-12(23-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
4.3 InChlKey
IXEQEYRTSRFZEO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CN=C(C(=C1OC)C)CS(=O)(=O)C2=NC3=C(N2)C=C(C=C3)OC
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
