3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 1 0 0 0 0 0999 V2000
0.5847 2.6656 -0.4983 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1265 -0.4277 -1.2420 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7730 0.3366 -0.2091 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5847 -0.5688 0.5719 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1206 0.3133 1.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1642 1.7111 1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0689 1.6770 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2084 -0.1412 -1.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6808 -1.0893 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5781 -0.2422 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2096 -2.4615 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9835 -1.4271 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4453 0.8491 -0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2563 -1.5208 0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7179 0.7556 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1234 -0.4295 0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9723 -1.3909 0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0969 0.0020 2.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4134 0.3148 2.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1192 1.9012 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9716 2.4866 1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1152 -1.1063 -1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2367 0.5603 -2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4128 -3.1990 -0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5861 -2.4814 1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0294 -2.7076 -0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3180 -2.2850 0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.7781 -1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5722 -2.4435 1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3932 1.6052 -0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1144 -0.5024 1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 9 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 15 2 0 0 0 0
13 28 1 0 0 0 0
14 16 2 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R)-5-acetyl-1-benzylpyrrolidin-2-one
4.2 InChl
InChI=1S/C13H15NO2/c1-10(15)12-7-8-13(16)14(12)9-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3/t12-/m1/s1
4.3 InChlKey
FIFRJJLOOYYYOZ-GFCCVEGCSA-N
4.4 Canonical SMILES
CC(=O)[C@H]1CCC(=O)N1CC2=CC=CC=C2
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
