3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
-5.2836 0.3096 -0.0213 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2282 -1.3031 1.1958 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8201 0.2712 -0.4547 N 0 0 2 0 0 0 0 0 0 0 0 0
1.1278 3.1200 0.9840 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0990 -0.2578 -0.6658 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1429 0.7937 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9070 -1.1705 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2512 -1.5161 -0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2450 0.8927 0.3183 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1635 2.4212 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5994 0.3043 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2351 -0.4954 0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3396 -0.3804 0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1024 0.4491 -1.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5830 -0.9202 0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3457 -0.0907 -1.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0861 -0.7752 -0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3746 -1.6524 1.6255 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4987 0.0374 -1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2733 0.9120 0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3500 1.7532 -0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1053 -1.7351 -0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9190 -1.4196 0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6770 -2.4258 -0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1176 -1.7024 -1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0648 0.6932 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3387 2.7093 -0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8147 2.8192 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9517 -0.4946 1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5390 0.9749 -2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0004 4.1262 0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9440 2.9034 1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7371 0.0214 -2.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0399 0.1683 0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0541 -1.1896 -0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0342 -2.3961 1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7174 -2.1913 2.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9870 -0.9490 2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 34 1 0 0 0 0
2 12 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
4 10 1 0 0 0 0
4 31 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
13 15 2 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 17 2 0 0 0 0
16 33 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-amino-1-(3-methylphenyl)ethyl]pyrrolidine-3-carboxylic acid
4.2 InChl
InChI=1S/C14H20N2O2/c1-10-3-2-4-11(7-10)13(8-15)16-6-5-12(9-16)14(17)18/h2-4,7,12-13H,5-6,8-9,15H2,1H3,(H,17,18)
4.3 InChlKey
XYOAUMXMCZGYKN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC=C1)C(CN)N2CCC(C2)C(=O)O
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
