3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
-3.4190 -1.6862 -0.8262 S 0 0 0 0 0 0 0 0 0 0 0 0
5.8211 1.5350 -0.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2130 -0.3403 0.8724 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3744 0.5256 -0.9304 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3370 -0.9510 0.4234 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6782 0.8495 -0.4521 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3859 -0.3646 -0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0116 -1.2763 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9608 -0.4480 -0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6890 -1.5139 -0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5203 0.1331 -0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2648 -2.3408 0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0892 -2.4445 0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0758 -0.1446 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9552 0.1682 1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7063 0.7403 -1.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4680 1.3722 1.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2191 1.9442 -0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9223 0.5830 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0999 2.2601 0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1537 1.3992 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4037 0.2831 -1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2741 1.3289 -1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7218 -3.0689 1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6651 -3.2697 0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6229 1.6670 -1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4725 -0.5111 1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8076 0.5110 -2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3766 1.6177 2.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7110 2.6359 -1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4994 3.1974 1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1512 1.4674 1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7550 2.2191 -0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5889 0.4507 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 19 1 0 0 0 0
2 21 1 0 0 0 0
3 19 2 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 23 1 0 0 0 0
5 8 1 0 0 0 0
5 11 2 0 0 0 0
6 11 1 0 0 0 0
6 19 1 0 0 0 0
6 26 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 12 1 0 0 0 0
9 10 2 0 0 0 0
9 22 1 0 0 0 0
10 13 1 0 0 0 0
12 13 2 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
16 18 2 0 0 0 0
16 28 1 0 0 0 0
17 20 2 0 0 0 0
17 29 1 0 0 0 0
18 20 1 0 0 0 0
18 30 1 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate
4.2 InChl
InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)
4.3 InChlKey
HDDSHPAODJUKPD-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)NC1=NC2=C(N1)C=C(C=C2)SC3=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
