3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-2.9963 -1.2604 -0.6766 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.5744 -2.3857 0.0445 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0014 -1.2520 -2.1320 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4865 1.0639 -0.5285 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5634 -0.0249 1.2553 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0016 0.2481 -1.1889 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6712 -0.5287 0.7829 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2898 0.5590 -0.6322 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3266 -1.0710 -0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8864 -0.3081 -0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4322 -0.4305 -1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3302 -0.7860 0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9038 0.1570 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9112 -1.5609 1.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4180 -1.4267 1.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0413 0.0914 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0087 1.2548 -0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4870 0.1335 1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7235 2.3705 -0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2020 1.2491 1.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3202 2.3677 0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4467 0.4783 0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7523 1.0616 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7328 -0.0349 -2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6132 -2.0517 1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7308 -1.8093 2.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0473 0.6944 -2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5453 1.2779 -1.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3992 -0.7226 1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8140 3.2423 -1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6645 1.2479 2.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3821 1.0159 -1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8758 3.2367 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6834 1.6177 1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4806 1.5564 -0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0830 0.0344 0.3223 H 0 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 13 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 22 2 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
6 27 1 0 0 0 0
7 12 1 0 0 0 0
7 16 2 0 0 0 0
8 16 1 0 0 0 0
8 22 1 0 0 0 0
8 32 1 0 0 0 0
9 11 2 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
11 24 1 0 0 0 0
12 15 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 15 2 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
17 19 1 0 0 0 0
17 28 1 0 0 0 0
18 20 2 0 0 0 0
18 29 1 0 0 0 0
19 21 2 0 0 0 0
19 30 1 0 0 0 0
20 21 1 0 0 0 0
20 31 1 0 0 0 0
21 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl N-[6-(benzenesulfonyl)-1H-benzimidazol-2-yl]carbamate
4.2 InChl
InChI=1S/C15H13N3O4S/c1-22-15(19)18-14-16-12-8-7-11(9-13(12)17-14)23(20,21)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)
4.3 InChlKey
UAFDGCOOJPIAHN-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)(=O)C3=CC=CC=C3
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
