3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 1 0 0 0 0 0999 V2000
-4.0072 0.3380 -0.9149 S 0 0 2 0 0 0 0 0 0 0 0 0
-4.0872 -0.7989 -1.8937 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6671 -1.0992 0.0888 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7874 0.9200 0.7040 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1005 -0.9993 -0.6008 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7953 0.9396 0.2343 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4242 -0.7931 -0.1536 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0252 -0.2240 -0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2647 0.5767 -0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4348 0.9812 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4990 -0.3147 0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3652 -0.4660 -0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9934 -0.6008 0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8333 1.7973 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4827 2.0178 0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1613 -0.2608 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4191 -1.1680 2.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6387 -0.2108 0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9678 -0.6349 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9281 -1.2285 0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2419 0.4275 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6759 -1.4242 -1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5586 0.3178 0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2611 -1.3144 -0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5442 2.5994 0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1392 -1.9479 -0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1574 2.9697 0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8999 -2.1083 2.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2001 -0.4645 2.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4955 -1.3662 2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4951 -1.7474 -0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6836 -1.4397 0.2817 H 1 0 0 0 0 0 0 0 0 0 0 0
6.9854 -0.3901 1.5352 H 1 0 0 0 0 0 0 0 0 0 0 0
7.2503 0.2337 -0.1333 H 1 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 18 2 0 0 0 0
5 8 1 0 0 0 0
5 16 1 0 0 0 0
5 26 1 0 0 0 0
6 10 1 0 0 0 0
6 16 2 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
7 31 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
13 17 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 15 2 0 0 0 0
14 25 1 0 0 0 0
15 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
M ISO 3 32 2 33 2 34 2
4. 国际命名与标识
4.1 IUPAC Name
trideuteriomethyl N-(6-propylsulfinyl-1H-benzimidazol-2-yl)carbamate
4.2 InChl
InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)/i2D3
4.3 InChlKey
VXTGHWHFYNYFFV-BMSJAHLVSA-N
4.4 Canonical SMILES
CCCS(=O)C1=CC2=C(C=C1)N=C(N2)NC(=O)OC
4.5 lsomeric SMILES
[2H]C([2H])([2H])OC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)CCC
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
