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
0.3147 -0.6197 0.9567 S 0 0 1 0 0 0 0 0 0 0 0 0
5.6101 1.1101 1.0084 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4039 -2.1216 0.9809 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1416 0.0533 -0.1912 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4678 -0.8792 0.9343 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6777 0.7803 -0.3152 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0859 -1.3160 -1.2360 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1300 -0.0659 -0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6149 -0.2788 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4124 0.5585 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3624 -0.2069 0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5699 -0.2864 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0505 0.7463 -0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7815 0.3159 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3036 -0.7417 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9350 -0.5567 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8277 1.6861 1.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4216 -1.5210 -1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9304 1.5684 -1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7964 0.2712 -0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3051 1.3154 -1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7620 -1.0422 -0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1531 2.2568 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5846 -1.0262 0.6278 C 1 0 0 0 0 0 0 0 0 0 0 0
0.7081 -0.6422 -1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8975 0.9857 -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 -1.3804 1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2088 2.3297 0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2344 1.3133 1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5861 2.3424 1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7665 -2.3598 -1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5584 2.3822 -1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9946 1.9458 -1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2817 -0.3672 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1974 -0.9419 0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9533 -2.0707 -0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6324 2.8837 1.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3722 2.8434 -0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9090 1.9567 -0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2176 -1.9900 0.2587 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.3355 -0.8620 1.6817 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.6772 -1.0553 0.5603 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 4 24 13 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-(trideuterio(113C)methoxy)-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)/i3+1D3
4.3 InChlKey
SUBDBMMJDZJVOS-LBDFIVMYSA-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][13C]([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
