3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
5.6197 -2.8975 0.0594 F 0 0 0 0 0 0 0 0 0 0 0 0
2.8825 2.7004 0.2267 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9950 1.4642 -0.3862 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8314 1.0858 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1089 2.3930 0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8427 -0.0914 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1059 2.6248 -0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 0.1976 -0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9924 0.8230 1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0058 -0.1115 0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3416 1.6324 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0626 0.4066 -0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8721 -1.4806 0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2014 0.4426 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0026 -0.4599 -0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8120 -2.3473 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8727 0.0438 -1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3427 -0.2806 1.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8773 -1.8369 -0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6908 -1.0857 -1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1608 -1.4100 1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8347 -1.8126 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2182 1.2035 -0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7814 2.3511 1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7951 3.2432 0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3196 -1.0080 -0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4930 -0.2817 1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2059 2.7777 -1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6350 3.5279 -0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0588 -0.6398 -0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0458 0.2957 -1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4992 1.7657 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6353 0.4289 2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1685 1.4771 -0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0535 -1.8910 1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8317 -0.0627 -1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7159 -3.4193 0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7669 0.6033 -2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8209 0.0246 2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6093 -2.5116 -1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2156 -1.3997 -2.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2728 -1.9764 2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 11 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
13 16 2 0 0 0 0
13 35 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 2 0 0 0 0
15 36 1 0 0 0 0
16 19 1 0 0 0 0
16 37 1 0 0 0 0
17 20 1 0 0 0 0
17 38 1 0 0 0 0
18 21 2 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-benzylpiperidin-1-yl)-(4-fluorophenyl)methanone
4.2 InChl
InChI=1S/C19H20FNO/c20-18-8-6-17(7-9-18)19(22)21-12-10-16(11-13-21)14-15-4-2-1-3-5-15/h1-9,16H,10-14H2
4.3 InChlKey
VALGZDLHWXYOBZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1CC2=CC=CC=C2)C(=O)C3=CC=C(C=C3)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
