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
-3.9940 -0.3274 -0.8861 S 0 0 1 0 0 0 0 0 0 0 0 0
-4.1295 0.8094 -1.8759 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6823 1.1080 0.1042 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8113 -0.9294 0.6703 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1131 1.0128 -0.5671 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8162 -0.9448 0.2161 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4392 0.8015 -0.1364 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0105 0.2326 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2488 -0.5710 -0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5557 0.2919 0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4547 -0.9842 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3528 0.4792 -0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0420 0.6173 0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8120 -1.8032 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4594 -2.0283 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1778 0.2658 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5329 1.1191 2.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6572 0.2122 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9858 0.6385 0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3517 -0.4804 1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9722 1.1839 0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6697 1.4452 -1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2450 1.3806 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6170 -0.2728 0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5205 -2.6111 0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1479 1.9699 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1301 -2.9893 0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6022 1.3476 1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3807 0.3647 2.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0034 2.0304 2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5059 1.7645 -0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0082 0.3663 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6982 1.4503 0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2690 -0.2133 -0.1581 H 0 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 10 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 11 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 11 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 13 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 15 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
4. 国际命名与标识
4.1 IUPAC Name
methyl 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)
4.3 InChlKey
VXTGHWHFYNYFFV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCS(=O)C1=CC2=C(C=C1)N=C(N2)NC(=O)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
