3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
9.1803 -0.0588 0.2206 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-8.7674 1.3659 0.4286 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9355 1.3073 -1.2919 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1855 -0.6296 -1.6256 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4668 -0.3825 0.7324 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1737 0.3608 -0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4552 -0.9541 -0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5665 0.8940 1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9271 -0.8337 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0327 0.9277 1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9945 -0.3371 0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6953 0.2547 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5758 -1.7227 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3272 -0.9664 -0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4476 1.3792 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1067 -1.7286 0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7146 -1.0632 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8351 1.2823 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7373 -0.8510 -0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4685 0.0611 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0807 -0.2595 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9585 -0.9445 0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3937 0.9506 -0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2149 -0.3905 0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6502 1.5046 -0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5608 0.8341 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7352 -1.7553 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7465 -1.2700 -1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9094 1.9158 1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9015 0.2697 1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5799 -1.8422 -0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5750 -0.1698 -1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6988 1.2257 2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6789 1.7007 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3218 -0.0251 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3792 0.4030 0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2024 -2.4451 1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3034 -2.0950 -0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9840 1.4897 -1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7909 -1.8683 -0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9772 2.3433 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4315 -1.3923 1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4672 -2.7523 0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1956 -2.0207 -0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4102 2.1673 0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7205 -1.9060 0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6925 1.4858 -1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9259 -0.9138 1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9195 2.4585 -1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 26 1 0 0 0 0
3 6 1 0 0 0 0
3 39 1 0 0 0 0
4 19 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
15 18 2 0 0 0 0
15 41 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 20 2 0 0 0 0
17 44 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 46 1 0 0 0 0
23 25 2 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
4.2 InChl
InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
4.3 InChlKey
LNEPOXFFQSENCJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)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
