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
9.1929 -0.1996 0.1094 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-8.7752 1.4618 0.2461 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9791 1.5731 -1.0729 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2329 -0.9624 -1.5459 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4745 -0.3721 0.6562 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1961 0.4534 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6117 0.7678 1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4383 -0.7569 -0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0796 0.8447 1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9142 -0.6022 -0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9845 -0.2951 0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7147 0.2883 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5895 -1.7002 0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3117 -0.8920 -0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5026 1.3174 0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1191 -1.6752 0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6964 -1.0431 -0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8873 1.1664 0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7629 -0.9861 -0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4842 -0.0139 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0924 -0.3365 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9925 -0.8406 0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4365 0.7752 -1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2366 -0.2332 0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6805 1.3827 -0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5806 0.8785 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9334 -0.0009 1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9852 1.7295 1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6980 -1.6741 -0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7139 -0.9020 -1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7648 0.9747 2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7415 1.7343 0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5871 0.2092 -1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4842 -1.5263 -1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2923 0.1629 1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3854 0.3449 -0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2941 -2.2407 -0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2131 -2.2807 1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0343 1.7944 -1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7481 -1.7189 -0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0610 2.2502 0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4198 -1.1676 1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4962 -2.7036 0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1489 -1.9672 -0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4891 1.9779 0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7576 -1.7135 1.2851 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.7460 1.1843 -1.7580 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.9391 -0.6271 1.5809 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.9485 2.2488 -1.4534 H 1 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
M ISO 4 46 2 47 2 48 2 49 2
4. 国际命名与标识
4.1 IUPAC Name
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(2,3,5,6-tetradeuterio-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/i3D,4D,9D,10D
4.3 InChlKey
LNEPOXFFQSENCJ-AKPGVGPLSA-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
[2H]C1=C(C(=C(C(=C1C(=O)CCCN2CCC(CC2)(C3=CC=C(C=C3)Cl)O)[2H])[2H])F)[2H]
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
