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 -0.1979 0.1127 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-8.7740 1.4638 0.2469 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9791 1.5720 -1.0737 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2330 -0.9632 -1.5459 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4743 -0.3725 0.6560 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1960 0.4526 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4381 -0.7579 -0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6116 0.7674 1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9141 -0.6031 -0.7243 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0795 0.8444 1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9847 -0.2953 0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7146 0.2874 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5898 -1.7005 0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3125 -0.8926 -0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5017 1.3175 0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1194 -1.6752 0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6974 -1.0426 -0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8865 1.1676 0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4844 -0.0124 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7632 -0.9864 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0926 -0.3368 -0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9926 -0.8406 0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4364 0.7751 -1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2364 -0.2328 0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6803 1.3830 -0.8554 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5802 0.8790 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7138 -0.9033 -1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6979 -1.6749 -0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9332 -0.0010 1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9851 1.7293 1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4841 -1.5272 -1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5871 0.2082 -1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7414 1.7339 0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7647 0.9748 2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3855 0.3444 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2925 0.1630 1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 -2.2807 1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2944 -2.2413 -0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0343 1.7933 -1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7493 -1.7201 -0.9811 H 1 0 0 0 0 0 0 0 0 0 0 0
5.0595 2.2501 0.7312 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.4200 -1.1673 1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4966 -2.7036 0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1504 -1.9667 -0.8422 H 1 0 0 0 0 0 0 0 0 0 0 0
7.4877 1.9796 0.8663 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.7578 -1.7135 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7459 1.1841 -1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9389 -0.6264 1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9479 2.2494 -1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 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 20 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 20 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 2 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
20 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 40 2 41 2 44 2 45 2
4. 国际命名与标识
4.1 IUPAC Name
4-[4-(4-chloro-2,3,5,6-tetradeuteriophenyl)-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/i5D,6D,7D,8D
4.3 InChlKey
LNEPOXFFQSENCJ-KDWZCNHSSA-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(=C1C2(CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)O)[2H])[2H])Cl)[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
