3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
-8.0934 1.6798 0.3592 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.5821 -0.6004 -1.6979 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0162 -0.7597 0.7450 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7100 0.0204 0.2025 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8371 -0.6978 -0.5481 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5190 -0.7371 -0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6524 0.3082 1.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0343 -0.9486 -0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1726 0.1328 1.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4385 -0.6114 0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1088 -1.9323 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0641 0.2841 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6365 -1.8294 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1757 -0.8460 -0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5274 1.5510 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4801 -0.1758 -0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8708 1.8281 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1374 -0.3916 -0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6979 0.8437 -0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7244 1.1019 -0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4565 -0.8265 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9449 1.7287 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6771 -0.1999 0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9213 1.0778 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0708 -1.5306 -1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2746 0.2177 -1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4049 1.2936 1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2860 0.2898 2.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2818 -1.9686 -0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3722 -0.8331 -1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6024 0.9852 2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4348 -0.7704 2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7750 -0.3645 1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7609 0.2156 0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7917 -2.2683 -0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8110 -2.7150 1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9646 -1.5305 1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0648 -2.8131 0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8801 2.3254 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2718 2.8104 0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7398 -1.1933 -1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7479 1.0376 -0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9735 1.6257 -1.4717 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.2997 -1.8272 0.7641 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.1352 2.7239 -1.0266 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.4390 -0.7072 1.2067 H 1 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 14 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 12 1 0 0 0 0
5 18 2 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 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 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 11 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 15 2 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 19 2 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
21 23 2 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
M ISO 4 43 2 44 2 45 2 46 2
4. 国际命名与标识
4.1 IUPAC Name
4-(4-pyridin-2-ylpiperazin-1-yl)-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)butan-1-one
4.2 InChl
InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2/i6D,7D,8D,9D
4.3 InChlKey
XTKDAFGWCDAMPY-YKVCKAMESA-N
4.4 Canonical SMILES
C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1C(=O)CCCN2CCN(CC2)C3=CC=CC=N3)[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
