3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
0.3146 0.6199 -0.9565 S 0 0 1 0 0 0 0 0 0 0 0 0
5.6100 -1.1103 -1.0085 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4040 2.1218 -0.9807 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1416 -0.0534 0.1909 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4678 0.8793 -0.9342 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6776 -0.7801 0.3156 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0861 1.3160 1.2360 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1300 0.0659 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6150 0.2789 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4123 -0.5585 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3623 0.2070 -0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5700 0.2864 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0504 -0.7462 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7814 -0.3161 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3037 0.7415 0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9350 0.5566 -0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8276 -1.6860 -1.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4217 1.5209 1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9304 -1.5683 1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7964 -0.2713 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3052 -1.3154 1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7621 1.0421 0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1529 -2.2569 -0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5846 1.0260 -0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7082 0.6422 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8975 -0.9856 0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4740 1.6725 -1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2507 1.3803 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2087 -2.3297 -0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2342 -1.3132 -1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5860 -2.3423 -1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7667 2.3597 1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5585 -2.3820 1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9947 -1.9458 1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2818 0.3669 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1973 0.9419 -0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9534 2.0705 0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6324 -2.8837 -1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3721 -2.8435 0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9088 -1.9568 0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2177 1.9898 -0.2590 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.3354 0.8618 -1.6820 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.6772 1.0550 -0.5607 H 1 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 14 1 0 0 0 0
2 23 1 0 0 0 0
4 20 1 0 0 0 0
4 24 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 27 1 0 0 0 0
6 11 2 0 0 0 0
6 13 1 0 0 0 0
7 9 2 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
10 14 2 0 0 0 0
10 17 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
15 18 2 0 0 0 0
15 22 1 0 0 0 0
16 20 2 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
19 21 2 0 0 0 0
19 33 1 0 0 0 0
20 21 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
M ISO 3 41 2 42 2 43 2
4. 国际命名与标识
4.1 IUPAC Name
2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-6-(trideuteriomethoxy)-1H-benzimidazole
4.2 InChl
InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/i3D3
4.3 InChlKey
SUBDBMMJDZJVOS-HPRDVNIFSA-N
4.4 Canonical SMILES
CC1=CN=C(C(=C1OC)C)CS(=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)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
