3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 1 0 0 0 0 0999 V2000
2.8700 2.5410 0.8113 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.1189 -0.5617 -0.8042 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3723 1.5119 -0.2224 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4106 -0.0205 -0.2477 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.8604 -0.3729 -0.1886 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7186 0.6019 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7687 -0.8945 1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3791 -1.4605 1.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2876 -0.4530 1.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6704 0.9017 -0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1726 0.3189 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0251 0.2661 -0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0670 0.9413 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2047 -1.0218 -0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3082 0.3192 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4459 -1.6438 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4976 -0.9733 -0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7924 -1.2117 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7896 0.9001 -1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8231 1.5197 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5264 -1.6676 1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9798 -0.0859 1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2933 -1.7340 2.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2388 -2.3810 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3491 0.4091 1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6674 -0.9485 1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5539 1.8188 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5835 1.1943 -1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4072 -1.5595 -1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9872 -0.1276 -0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1380 0.8281 0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5947 -2.6488 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4642 -1.4574 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 30 1 0 0 0 0
3 11 2 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 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 8 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 15 2 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
16 17 2 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(2-chlorophenyl)methyl]piperidine-3-carboxylic acid
4.2 InChl
InChI=1S/C13H16ClNO2/c14-12-6-2-1-4-10(12)8-15-7-3-5-11(9-15)13(16)17/h1-2,4,6,11H,3,5,7-9H2,(H,16,17)
4.3 InChlKey
FDSWYRVKZKNXJE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(CN(C1)CC2=CC=CC=C2Cl)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
