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
0.2008 3.7371 1.5888 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.9480 2.8714 -3.2855 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.5302 -0.1605 0.9392 S 0 0 0 0 0 0 0 0 0 0 0 0
4.1591 2.9820 0.8093 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.6807 0.0830 2.3572 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6847 -0.3245 0.0829 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5078 -2.2286 -1.8508 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4760 -1.4929 0.7107 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9623 -2.8608 -0.1465 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3662 -3.3948 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4804 -2.7569 1.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6908 -3.3392 -0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1607 -1.3898 1.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3261 -1.9513 -0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7273 -2.7559 -0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5363 1.1355 0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1819 -2.3462 -0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6246 1.4542 -1.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6623 1.8414 1.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4427 -0.9254 -0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8767 2.8659 0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8391 2.4787 -1.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9650 3.1844 -0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9426 0.1250 -1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1847 -0.6557 0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1847 1.4449 -0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 0.6644 1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9270 1.7146 0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0860 -4.4501 0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4850 -2.6648 1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0863 -3.4259 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3871 -4.0451 -0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5689 -3.6750 -1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5079 -0.6771 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3028 -1.0562 2.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3080 -2.0248 -1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7240 -1.2386 -1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0455 -3.3609 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1267 -2.4243 -1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0020 -2.9969 -0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3009 0.9070 -1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5859 1.5994 2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3517 3.9829 -1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3639 -0.0698 -1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5779 -1.4653 1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7942 2.2630 -1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0041 0.8749 2.1088 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 5 2 0 0 0 0
3 6 2 0 0 0 0
3 8 1 0 0 0 0
3 16 1 0 0 0 0
4 28 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
1-(3,5-dichlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
4.2 InChl
InChI=1S/C19H19Cl2FN2O3S/c20-15-9-16(21)11-18(10-15)28(26,27)24-7-5-14(6-8-24)19(25)23-12-13-1-3-17(22)4-2-13/h1-4,9-11,14H,5-8,12H2,(H,23,25)
4.3 InChlKey
VUOYAALVGSMUHC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1C(=O)NCC2=CC=C(C=C2)F)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
