3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
-0.2962 -3.7284 1.5596 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.8885 -2.8845 -3.3026 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.3044 -3.2302 0.8754 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.5327 0.0791 0.9469 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6727 -0.1774 2.3637 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6936 0.2199 0.0951 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4438 2.2656 -1.8411 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5128 1.4388 0.7243 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8873 2.9227 -0.1368 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4532 3.3971 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5471 2.7475 1.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7783 3.3136 -0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1932 1.3640 1.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3787 1.9101 -0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6535 2.7910 -0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5089 -1.1873 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1176 2.4425 -0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5934 -1.4991 -1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6151 -1.8767 1.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4150 1.0260 -0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8058 -2.8777 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7842 -2.5002 -1.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8903 -3.1894 -0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9387 -0.0315 -1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1671 0.7672 0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2147 -1.3474 -0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4432 -0.5489 1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9670 -1.6062 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1990 4.4583 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4219 2.6761 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1675 3.3970 2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4905 3.9988 -0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6680 3.6591 -1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5244 0.6712 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3237 1.0201 2.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3636 1.9622 -1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7608 1.2164 -1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9608 3.4188 0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0572 2.5264 -1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9223 3.1112 -0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2851 -0.9646 -1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5413 -1.6398 2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2584 -3.9695 -1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3525 0.1550 -1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5417 1.5824 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8354 -2.1614 -1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0297 -0.7357 2.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 22 1 0 0 0 0
3 28 1 0 0 0 0
4 5 2 0 0 0 0
4 6 2 0 0 0 0
4 8 1 0 0 0 0
4 16 1 0 0 0 0
7 15 2 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 38 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 22 1 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
19 42 1 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
23 43 1 0 0 0 0
24 26 1 0 0 0 0
24 44 1 0 0 0 0
25 27 2 0 0 0 0
25 45 1 0 0 0 0
26 28 2 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(4-chlorophenyl)methyl]-1-(3,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide
4.2 InChl
InChI=1S/C19H19Cl3N2O3S/c20-15-3-1-13(2-4-15)12-23-19(25)14-5-7-24(8-6-14)28(26,27)18-10-16(21)9-17(22)11-18/h1-4,9-11,14H,5-8,12H2,(H,23,25)
4.3 InChlKey
NPEIWANTVUZMJV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1C(=O)NCC2=CC=C(C=C2)Cl)S(=O)(=O)C3=CC(=CC(=C3)Cl)Cl
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
