3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 30 0 0 0 0 0 0 0999 V2000
3.5684 -1.8901 0.5291 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.0319 1.7902 0.8323 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6706 -0.4538 -1.0311 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3704 -0.5413 0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4232 -1.3479 -0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7782 -0.1719 1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3298 -0.7002 -1.5606 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6277 0.4263 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5221 0.6878 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8799 0.5224 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5654 -0.6272 0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4947 1.5185 -0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8955 -0.7844 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8248 1.3616 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5252 0.2100 -0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9307 -1.1466 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8200 -2.3458 -0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4384 -1.5159 -0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7486 0.5190 2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2739 -1.0822 1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8887 0.2350 -1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4114 -1.3707 -2.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6506 0.5611 0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2722 1.4201 -0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2448 -0.0240 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1217 -1.4164 1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9606 2.4188 -0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3150 2.1352 -1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5608 0.0873 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 9 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 25 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 16 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
12 14 2 0 0 0 0
12 27 1 0 0 0 0
13 15 2 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3-fluorophenyl)-piperidin-4-ylmethanone
4.2 InChl
InChI=1S/C12H14FNO/c13-11-3-1-2-10(8-11)12(15)9-4-6-14-7-5-9/h1-3,8-9,14H,4-7H2
4.3 InChlKey
LLHFDMUWLLHBQW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CNCCC1C(=O)C2=CC(=CC=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
