3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
-5.7675 1.8403 -0.3367 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4029 1.4167 0.5551 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2738 -2.5233 0.0522 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3862 0.5053 -0.1524 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0187 -0.6274 0.5073 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2521 -1.2988 0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9637 -1.4344 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1450 -0.5856 1.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5383 -0.1040 -1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7251 0.7203 1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7102 0.9062 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1897 -1.3086 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3062 0.6868 -1.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4078 -0.4709 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4342 -0.9223 -0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4735 0.7320 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5778 -0.1357 -0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6172 1.5187 0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6695 1.0848 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0433 -2.3078 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2855 -1.8418 -1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7887 -2.1503 -0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9762 -1.2533 1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5892 -0.3855 2.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0833 -0.2699 -2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7339 0.6073 -1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9366 1.4653 0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4240 1.1408 1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0061 0.3866 0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3280 -0.3805 -1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3350 1.0601 -1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7363 1.2356 -2.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3766 -1.8673 -1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6925 1.0888 1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3967 -0.4724 -1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6924 2.4656 1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 11 2 0 0 0 0
3 12 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 29 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 19 2 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(1-acetylpiperidin-4-yl)-4-fluorobenzamide
4.2 InChl
InChI=1S/C14H17FN2O2/c1-10(18)17-8-6-13(7-9-17)16-14(19)11-2-4-12(15)5-3-11/h2-5,13H,6-9H2,1H3,(H,16,19)
4.3 InChlKey
VBHVOHJOTMCSBQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)N1CCC(CC1)NC(=O)C2=CC=C(C=C2)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
