3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 1 0 0 0 0 0999 V2000
-1.1116 -2.6353 -0.7751 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4303 1.6335 -1.5660 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5987 -0.4486 -0.0734 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5100 1.6933 -0.5935 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6704 -0.4234 -0.5837 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5943 0.3190 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1810 -1.8742 -0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0584 -0.2599 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9157 0.0688 0.2289 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3223 -1.7385 -0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4842 1.2034 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0469 0.4985 1.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2339 1.1941 -0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8841 1.3639 0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7030 -0.5947 2.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6661 -0.0628 -1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7874 0.2987 1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4978 1.3572 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5167 -2.4266 0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4835 -2.4036 -1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7746 -0.8499 -0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0838 -0.6566 1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6421 -0.7308 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7961 1.8055 0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4632 1.6072 -0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0729 0.8275 1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4114 1.3715 1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9318 1.0009 1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6168 0.8088 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1755 2.4189 0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3306 -1.4774 2.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6563 -0.9029 2.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8794 -0.2347 3.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1769 1.3047 0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8410 2.4567 -1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 13 2 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 13 1 0 0 0 0
4 34 1 0 0 0 0
4 35 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 16 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 10 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 23 1 0 0 0 0
11 14 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 15 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[(4S)-2-oxo-4-propylpyrrolidin-1-yl]butanamide
4.2 InChl
InChI=1S/C11H20N2O2/c1-3-5-8-6-10(14)13(7-8)9(4-2)11(12)15/h8-9H,3-7H2,1-2H3,(H2,12,15)/t8-,9-/m0/s1
4.3 InChlKey
MSYKRHVOOPPJKU-IUCAKERBSA-N
4.4 Canonical SMILES
CCCC1CC(=O)N(C1)C(CC)C(=O)N
4.5 lsomeric SMILES
CCC[C@H]1CC(=O)N(C1)[C@@H](CC)C(=O)N
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
