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
5.2757 1.4139 -0.0073 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.3282 -0.2052 -0.3328 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3645 0.8821 1.4236 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8471 -0.1127 -0.4327 N 0 0 1 0 0 0 0 0 0 0 0 0
1.0159 -3.3144 0.0428 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1076 0.5048 -0.6038 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1897 -0.6941 -0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9541 1.1691 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2521 1.7334 -0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1625 -0.9813 0.1538 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0901 -2.3509 -0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5382 -0.3378 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3064 0.4327 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4589 -0.5894 1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8802 0.5057 -0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7216 0.0017 1.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1429 1.0972 -0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0637 0.8452 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4384 0.5668 -1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3957 -1.1706 0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3595 -1.4271 -1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1354 1.8672 0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0488 1.0363 1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0436 2.2680 -1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7102 2.4516 0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0881 -1.1402 1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3173 -2.2540 -1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8990 -2.8085 -0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2056 -1.2408 1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1986 0.7017 -1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9083 -4.2138 -0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9766 -3.0242 -0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1242 -0.2642 0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4383 -0.1933 1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4119 1.7493 -1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 13 1 0 0 0 0
2 33 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 31 1 0 0 0 0
5 32 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 2 0 0 0 0
12 15 1 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
15 17 2 0 0 0 0
15 30 1 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-amino-1-(4-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
4.2 InChl
InChI=1S/C13H17FN2O2/c14-11-3-1-9(2-4-11)12(7-15)16-6-5-10(8-16)13(17)18/h1-4,10,12H,5-8,15H2,(H,17,18)
4.3 InChlKey
JQEOMOILFCBLJY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CC1C(=O)O)C(CN)C2=CC=C(C=C2)F
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
