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
-0.3451 1.6239 -2.0460 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7190 -2.2543 -0.1016 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5823 0.4355 -0.0289 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9668 -2.2733 -0.5715 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5733 0.7137 0.8213 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1597 0.2902 1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3492 1.7175 -0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4127 -0.4776 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9027 -0.1337 -0.1881 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0534 1.2656 -0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8924 -0.1177 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8637 0.3276 0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7760 -1.6495 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7297 -1.3089 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0149 1.8410 1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0665 1.1881 1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1046 -0.7214 1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2562 0.9871 1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1500 1.7358 -1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1963 2.7268 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2893 -1.3075 1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0715 -0.8431 -0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2954 0.1990 -1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0641 0.7077 -0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2380 0.2166 1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5420 -0.0639 1.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8594 -0.0972 0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6187 -2.1452 0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7889 -1.0351 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4348 -1.6511 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0777 2.3306 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7591 2.0916 1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3527 2.2623 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8257 -1.7614 -0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0166 -3.2831 -0.6578 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
(2R)-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-DTWKUNHWSA-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
