3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
4.2172 1.7126 -1.7353 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.3556 -3.0971 -0.6201 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.8194 2.3588 1.0138 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3541 0.9422 -0.4666 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1258 0.8219 0.7214 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0499 1.7386 1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1260 1.0113 1.6818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4221 2.4725 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9002 0.1467 0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2203 1.5593 -1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1358 0.1151 -1.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3526 -0.4641 -0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4596 1.2143 0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2692 -1.6996 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5503 0.2406 -0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4315 0.1739 0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3995 -2.2380 0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6806 -0.2978 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2656 0.3119 -0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4882 -0.9616 1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6052 -1.5370 0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1721 -0.7023 -1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3946 -1.9760 0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2365 -1.8462 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4370 2.4794 1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8090 1.7547 2.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7725 0.3849 2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4308 2.8950 -0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0575 3.3172 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2876 -0.7058 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7410 -0.2415 1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5885 2.1695 -2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5590 0.7940 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5265 -0.6950 -1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4626 0.7183 -2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8929 -0.1221 0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3420 -2.2660 -0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6207 1.2077 -1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3417 -3.2045 1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6194 0.2482 -0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8425 -1.0752 2.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4855 -1.9565 0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8298 -0.6030 -1.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4346 -2.8612 1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 24 1 0 0 0 0
3 13 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 13 1 0 0 0 0
5 36 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
11 35 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
14 17 1 0 0 0 0
14 37 1 0 0 0 0
15 18 2 0 0 0 0
15 38 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 2 0 0 0 0
17 39 1 0 0 0 0
18 21 1 0 0 0 0
18 40 1 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 24 2 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
23 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(1-benzylpiperidin-4-yl)-2,4-dichlorobenzamide
4.2 InChl
InChI=1S/C19H20Cl2N2O/c20-15-6-7-17(18(21)12-15)19(24)22-16-8-10-23(11-9-16)13-14-4-2-1-3-5-14/h1-7,12,16H,8-11,13H2,(H,22,24)
4.3 InChlKey
OIDACLQVAGIDMT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1NC(=O)C2=C(C=C(C=C2)Cl)Cl)CC3=CC=CC=C3
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
