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
-3.4293 -1.6799 -0.8321 S 0 0 0 0 0 0 0 0 0 0 0 0
5.8307 1.5500 -0.2933 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2538 -0.3311 0.8723 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3735 0.5109 -0.9205 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3268 -0.9730 0.4318 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6778 0.8236 -0.4362 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3805 -0.3761 -0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0006 -1.2925 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9656 -0.4531 -0.9512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6995 -1.5174 -0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5162 0.1122 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2481 -2.3553 0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1054 -2.4526 0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0795 -0.1365 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9615 0.1767 1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7058 0.7558 -1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4698 1.3821 1.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2141 1.9612 -0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9490 0.5882 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0961 2.2744 0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1695 1.4322 0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4040 0.2815 -1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2778 1.3161 -1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7006 -3.0868 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6858 -3.2763 0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6128 1.6404 -1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4831 -0.5058 1.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8066 0.5292 -2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3791 1.6255 2.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7016 2.6562 -1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4920 3.2129 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7568 2.2585 -0.2068 H 1 0 0 0 0 0 0 0 0 0 0 0
7.6134 0.4883 -0.1276 H 1 0 0 0 0 0 0 0 0 0 0 0
7.1761 1.5034 1.2943 H 1 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
M ISO 3 32 2 33 2 34 2
4. 国际命名与标识
4.1 IUPAC Name
trideuteriomethyl 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)/i1D3
4.3 InChlKey
HDDSHPAODJUKPD-FIBGUPNXSA-N
4.4 Canonical SMILES
COC(=O)NC1=NC2=C(N1)C=C(C=C2)SC3=CC=CC=C3
4.5 lsomeric SMILES
[2H]C([2H])([2H])OC(=O)NC1=NC2=C(N1)C=C(C=C2)SC3=CC=CC=C3
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
