3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 1 0 0 0 0 0999 V2000
4.8626 -1.6802 -0.2779 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.7572 -1.8053 0.2840 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2411 3.3552 0.6640 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1222 2.5016 -1.3987 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2007 0.1600 -0.0811 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2781 -1.1353 0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4603 0.9041 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0797 0.9461 0.4353 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3814 -2.0131 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6332 0.1463 -0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6917 -1.2634 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2457 0.2425 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0676 2.3250 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4554 -0.5562 -0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2580 0.3915 1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6775 -1.2052 -1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4799 -0.2577 1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6897 -1.0560 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3565 -1.7205 0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4735 -0.9785 1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4308 1.8733 -0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6652 1.0994 1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2269 1.0931 1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5017 -2.9137 0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1395 -2.3198 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5364 0.0894 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5718 0.6582 -0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6964 -0.6751 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1084 1.0120 2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8431 -1.8232 -1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2683 -0.1417 1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2074 4.2237 0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 11 2 0 0 0 0
3 13 1 0 0 0 0
3 32 1 0 0 0 0
4 13 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 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
7 22 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 23 1 0 0 0 0
9 11 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 26 1 0 0 0 0
10 27 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 28 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 18 2 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
17 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-fluorophenyl)-2-(4-oxopiperidin-1-yl)acetic acid
4.2 InChl
InChI=1S/C13H14FNO3/c14-10-3-1-9(2-4-10)12(13(17)18)15-7-5-11(16)6-8-15/h1-4,12H,5-8H2,(H,17,18)
4.3 InChlKey
BDORXXXEFSZGOZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1=O)C(C2=CC=C(C=C2)F)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
