3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
-3.3034 -1.7464 -0.3290 S 0 0 1 0 0 0 0 0 0 0 0 0
-3.3155 -1.9795 -1.8144 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1277 0.9146 -0.7895 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2131 0.3546 1.2279 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6888 -0.2400 -1.2137 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3506 -0.3814 0.9033 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9535 0.3124 -0.7564 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5846 -0.6501 -0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0232 -0.7310 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6063 -1.3452 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7205 -0.9483 -0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1199 -1.1312 1.8060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1957 -1.4356 1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7175 -0.0933 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8982 -0.0539 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8851 0.8265 -1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3599 0.3413 1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3437 2.1315 -0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8186 1.6464 1.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8104 2.5414 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0981 0.5082 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3802 1.1590 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0135 -0.8667 -1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7343 -0.0752 -2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4295 -1.2050 2.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8941 -1.7477 2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0454 0.4901 -1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5236 0.5336 -2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3736 -0.3463 1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3365 2.8290 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1823 1.9657 2.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1673 3.5577 0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2735 1.9610 0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1014 1.4733 -0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7454 0.2429 0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 21 2 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
6 14 2 0 0 0 0
7 14 1 0 0 0 0
7 21 1 0 0 0 0
7 27 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
11 23 1 0 0 0 0
12 13 2 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 20 2 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl N-[6-(benzenesulfinyl)-1H-benzimidazol-2-yl]carbamate
4.2 InChl
InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)
4.3 InChlKey
BEZZFPOZAYTVHN-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=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
