3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 0 0 0 0 0 0999 V2000
-8.9256 -0.6663 2.6578 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.2262 -3.8454 -1.3594 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.5513 -1.8447 0.0280 P 0 0 0 0 0 0 0 0 0 0 0 0
1.3433 -0.2006 -0.3198 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1708 0.7922 -0.5771 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5731 2.7452 -1.6029 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0694 -1.9586 -0.4934 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6972 -1.3522 1.5528 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6837 -3.0298 -0.2028 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9483 1.3945 -0.6346 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7598 1.3046 0.8048 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3968 1.4761 1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7727 0.5262 1.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0245 2.6725 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5762 0.1813 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8330 2.2575 -1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5427 0.7513 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2586 1.7272 -0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0534 0.8937 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2043 -0.1835 -0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1777 1.5661 0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5399 1.0598 -0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6039 0.0846 -0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4796 -0.5880 -0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4529 1.1615 0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9674 -0.3481 -0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3945 -0.0578 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4114 -1.2886 -1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1722 0.1347 0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9669 -0.9037 1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2059 -2.3270 -0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9837 -2.1345 0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7376 1.8550 2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4469 1.0146 2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4210 -0.3972 1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8472 3.2560 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6446 3.3374 0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4626 -0.3882 0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0166 -0.4566 -0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1952 3.1497 -1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2102 1.6992 -1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7437 2.1033 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3823 -0.7513 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0742 2.4066 1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6567 1.1349 -1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8400 2.0171 -0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5857 -1.4268 -1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3201 1.6929 0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9753 -0.5277 -1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6955 0.4528 -0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8030 -1.4354 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1574 1.0938 1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6033 -2.9445 0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6194 -2.7170 -0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9825 -1.9938 2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 31 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 9 2 0 0 0 0
3 26 1 0 0 0 0
4 17 2 0 0 0 0
5 18 1 0 0 0 0
5 22 1 0 0 0 0
6 18 2 0 0 0 0
7 54 1 0 0 0 0
8 55 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
11 42 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 24 1 0 0 0 0
20 43 1 0 0 0 0
21 25 2 0 0 0 0
21 44 1 0 0 0 0
22 27 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 31 1 0 0 0 0
28 51 1 0 0 0 0
29 30 2 0 0 0 0
29 52 1 0 0 0 0
30 32 1 0 0 0 0
31 32 2 0 0 0 0
32 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-[[1-[(3,5-dichlorophenyl)methoxycarbonyl]piperidine-4-carbonyl]amino]phenyl]methylphosphonic acid
4.2 InChl
InChI=1S/C21H23Cl2N2O6P/c22-17-9-15(10-18(23)11-17)12-31-21(27)25-7-5-16(6-8-25)20(26)24-19-3-1-14(2-4-19)13-32(28,29)30/h1-4,9-11,16H,5-8,12-13H2,(H,24,26)(H2,28,29,30)
4.3 InChlKey
CYOVYGWNDHLPBF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1C(=O)NC2=CC=C(C=C2)CP(=O)(O)O)C(=O)OCC3=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
