3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 1 0 0 0 0 0999 V2000
-3.5406 2.0479 0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3087 0.0616 -0.7470 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6047 -1.3696 0.7341 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4070 -0.8556 0.1045 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0792 0.4729 0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5797 -1.7566 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4939 0.0903 0.8681 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6216 -0.7508 -1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9396 -0.2409 -0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5319 0.6870 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1875 1.1257 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8940 -1.1424 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4106 1.5987 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1170 -0.6694 0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3753 0.7012 0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0617 -1.2502 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0819 1.1514 -0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5436 0.9709 1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9383 -1.5772 -1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3264 -2.8166 -0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7130 0.3821 1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2627 -0.1186 -1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7836 -1.7401 -1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5326 -1.6684 0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4451 1.8344 -0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7027 -2.2118 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2233 2.4309 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6121 2.6659 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8681 -1.3681 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3276 1.0695 0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 27 1 0 0 0 0
2 10 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 24 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 16 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 14 2 0 0 0 0
12 26 1 0 0 0 0
13 15 2 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4S)-4-benzylpyrrolidine-2-carboxylic acid
4.2 InChl
InChI=1S/C12H15NO2/c14-12(15)11-7-10(8-13-11)6-9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2,(H,14,15)/t10-,11-/m0/s1
4.3 InChlKey
JQVMMZMKXGQVGQ-QWRGUYRKSA-N
4.4 Canonical SMILES
C1C(CNC1C(=O)O)CC2=CC=CC=C2
4.5 lsomeric SMILES
C1[C@@H](CN[C@@H]1C(=O)O)CC2=CC=CC=C2
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
