3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 1 0 0 0 0 0999 V2000
-3.7863 2.2793 -0.8766 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.5883 -1.7780 1.9375 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2493 -2.4893 0.5780 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8823 -0.9661 -2.0235 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1988 -0.6331 0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4779 -1.1601 -0.4003 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3538 -0.0667 -1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7475 1.0406 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1905 -1.8894 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8907 -0.5796 -0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1469 -0.0324 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3538 -0.4384 -0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0663 0.8647 0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5333 0.0755 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2458 1.3786 1.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0059 3.4104 0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4793 0.9840 0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2839 -1.9254 -1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2638 -0.5353 -1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8210 0.3709 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3095 0.6261 0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8538 1.5389 0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1074 -0.3510 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4133 -1.1486 -1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1278 1.2253 1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4939 -0.2322 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2043 2.0926 2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0398 3.8002 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5019 2.9012 1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6302 4.2512 0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0917 -2.2392 2.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3976 1.3856 1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 9 1 0 0 0 0
2 31 1 0 0 0 0
3 9 2 0 0 0 0
4 10 2 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
13 15 2 0 0 0 0
13 25 1 0 0 0 0
14 17 2 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-benzamido-4-methylsulfanylbutanoic acid
4.2 InChl
InChI=1S/C12H15NO3S/c1-17-8-7-10(12(15)16)13-11(14)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14)(H,15,16)
4.3 InChlKey
PPFRJEXUPZWQPI-UHFFFAOYSA-N
4.4 Canonical SMILES
CSCCC(C(=O)O)NC(=O)C1=CC=CC=C1
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
