3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
1.8623 -0.3769 2.6166 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.1157 0.4964 -0.2609 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1804 -0.9585 1.2238 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6522 0.1637 -0.5398 N 0 0 2 0 0 0 0 0 0 0 0 0
1.4155 3.0990 0.5036 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9512 -0.2750 -0.7397 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9520 0.8008 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8240 -1.2188 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1701 -1.5883 -0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4269 0.8430 0.1617 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4344 2.3267 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7549 0.1378 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1208 -0.3043 0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4615 -0.4368 0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2645 0.0733 -1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6778 -1.0760 0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4810 -0.5657 -1.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1876 -1.1404 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3106 -0.1160 -1.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1029 1.0936 0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0939 1.6819 -0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0433 -1.8927 -0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8780 -1.2975 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6558 -2.3964 -0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0214 -1.9462 -1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1703 0.8493 1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6478 2.4418 -1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5268 2.8135 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7293 0.5081 -2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3459 4.0825 0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1973 3.0468 1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8929 0.4904 0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2407 -1.5289 1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8773 -0.6173 -2.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1345 -1.6383 -0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 32 1 0 0 0 0
3 13 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 11 1 0 0 0 0
5 30 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 19 1 0 0 0 0
7 20 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 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
14 16 2 0 0 0 0
15 17 1 0 0 0 0
15 29 1 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
17 18 2 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-amino-1-(2-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid
4.2 InChl
InChI=1S/C13H17ClN2O2/c14-11-4-2-1-3-10(11)12(7-15)16-6-5-9(8-16)13(17)18/h1-4,9,12H,5-8,15H2,(H,17,18)
4.3 InChlKey
YTGVQIOLIBQSHG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CC1C(=O)O)C(CN)C2=CC=CC=C2Cl
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
