3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
-6.7161 1.9814 -0.0595 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.6002 -3.2968 -0.2147 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.6959 2.4707 1.4405 S 0 0 0 0 0 0 0 0 0 0 0 0
5.8113 0.0583 -0.2329 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1457 -1.6653 1.1124 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5944 -0.0995 0.3740 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2040 1.1995 0.1500 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9047 0.2438 -0.1889 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9009 0.2301 -0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3086 -0.9935 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1180 0.8540 -1.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4748 -0.6907 1.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2770 1.1088 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8747 -0.6522 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1624 1.2525 0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1518 -0.4437 -0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2925 -0.0507 -0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0455 0.4571 -1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7019 -1.3716 -0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2018 0.9909 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5662 0.7018 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0664 -1.6609 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9985 -0.6240 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2304 -0.0939 -1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4622 -1.3770 0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6136 -1.7933 -0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4638 0.1652 -2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8403 1.7913 -1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1745 0.0245 1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7870 -1.6087 1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1449 1.4625 -0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0208 1.8931 0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7698 1.8994 0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3605 -0.5595 -0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1749 -1.4609 -0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4991 -0.4578 0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0182 1.4826 -0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6993 0.4964 -2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0796 0.1019 -0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9721 -2.1769 -0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8987 2.0301 -0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0627 -0.8496 -0.1248 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 15 2 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
5 14 2 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 33 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 22 1 0 0 0 0
19 40 1 0 0 0 0
20 21 2 0 0 0 0
20 41 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 4-[(3,5-dichlorophenyl)carbamothioylamino]piperidine-1-carboxylate
4.2 InChl
InChI=1S/C15H19Cl2N3O2S/c1-2-22-15(21)20-5-3-12(4-6-20)18-14(23)19-13-8-10(16)7-11(17)9-13/h7-9,12H,2-6H2,1H3,(H2,18,19,23)
4.3 InChlKey
IBKBNNZZQOIWCI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)N1CCC(CC1)NC(=S)NC2=CC(=CC(=C2)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
