3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
7.2662 -0.1532 1.2597 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.6369 -1.4216 1.5596 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9286 2.7237 0.2748 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8637 -0.9132 -0.9328 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3115 1.0588 -0.7513 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1843 1.1998 0.3863 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2459 -2.6719 -0.1103 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1174 2.1716 0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0525 1.6336 1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3689 2.5846 -0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8452 0.5598 0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1849 1.4793 -1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1104 0.0410 -1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3230 -0.3509 -0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5180 1.5663 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4912 0.4492 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2327 -1.3963 0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5134 0.3389 -0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1146 -0.7319 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3562 -1.7595 1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6369 -0.0243 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7575 0.6371 0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5583 -1.0735 0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0427 -1.7689 -0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6854 -0.4001 0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3280 -1.6031 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5873 -2.1750 -1.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5209 3.0580 0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7255 2.4650 1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6904 1.2225 2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4782 2.8562 -1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9957 3.4813 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2417 -0.3497 0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6791 0.3304 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5625 1.8739 -2.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5345 0.6281 -1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5122 -0.8536 -1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4477 0.4217 -2.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9288 0.2178 0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3083 -1.9509 0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5853 1.1589 -1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2962 -2.5784 1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5727 0.5102 -0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0345 1.5723 1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8230 -2.7260 -0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1818 -2.5683 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9701 -3.5377 -0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2117 -2.3464 -2.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5493 -2.1423 -1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6513 -2.9935 -0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 23 1 0 0 0 0
3 15 2 0 0 0 0
4 19 1 0 0 0 0
4 27 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 39 1 0 0 0 0
7 26 1 0 0 0 0
7 46 1 0 0 0 0
7 47 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 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 17 2 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
16 19 1 0 0 0 0
16 22 2 0 0 0 0
17 20 1 0 0 0 0
17 40 1 0 0 0 0
18 21 2 0 0 0 0
18 41 1 0 0 0 0
19 24 2 0 0 0 0
20 23 2 0 0 0 0
20 42 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 25 1 0 0 0 0
22 44 1 0 0 0 0
24 26 1 0 0 0 0
24 45 1 0 0 0 0
25 26 2 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-amino-5-chloro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methoxybenzamide
4.2 InChl
InChI=1S/C20H23ClFN3O2/c1-27-19-11-18(23)17(21)10-16(19)20(26)24-15-6-8-25(9-7-15)12-13-2-4-14(22)5-3-13/h2-5,10-11,15H,6-9,12,23H2,1H3,(H,24,26)
4.3 InChlKey
HKDIGEWWDHALIS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3=CC=C(C=C3)F)Cl)N
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
