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
0.2864 0.7969 -0.7656 S 0 0 0 0 0 0 0 0 0 0 0 0
0.6189 -0.1184 -1.8484 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5880 2.2149 -0.8989 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4795 -1.7841 -0.2504 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9172 -1.1491 0.2662 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1580 -0.4723 -0.6671 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1302 1.5848 0.1738 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1027 1.5451 0.4994 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1106 0.1968 0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4140 0.6423 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5860 0.2966 0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3334 -0.8440 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4396 -0.2333 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3965 1.0570 0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6992 -0.6935 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2676 0.5748 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5976 -1.0111 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6997 -2.1935 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5691 1.6208 0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4337 1.6519 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7554 -0.4343 0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7435 0.8582 0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7247 0.7885 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0597 -2.4329 0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8689 -2.4620 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7452 -0.8072 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8249 0.8492 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8234 -1.3220 -1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5399 -2.0049 -0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3827 -2.4922 1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8377 -2.2085 -0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3747 -2.9708 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5701 2.6241 1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8161 2.6670 0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6564 1.2853 1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2849 0.5605 0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0973 0.1610 -1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9372 1.8267 -0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6126 -3.3068 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2862 -2.7706 1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7577 -1.7659 1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6191 -2.4418 -1.3533 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.2018 -3.1166 0.2843 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.8758 -2.8843 -0.2044 H 1 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
M ISO 3 42 2 43 2 44 2
4. 国际命名与标识
4.1 IUPAC Name
2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfonyl]-6-(trideuteriomethoxy)-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)/i3D3
4.3 InChlKey
IXEQEYRTSRFZEO-HPRDVNIFSA-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
[2H]C([2H])([2H])OC1=CC2=C(C=C1)N=C(N2)S(=O)(=O)CC3=NC=C(C(=C3C)OC)C
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
