3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
7.7798 -2.0958 -3.2508 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.7978 -3.9422 1.7251 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.3846 0.9756 0.5240 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3978 3.1800 1.1301 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0533 2.5064 -1.7168 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2313 -2.3235 1.1405 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0176 -3.7623 1.4384 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4229 2.1295 0.4116 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3844 2.0343 0.9478 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1575 -1.9899 -0.0681 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4145 1.0875 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3447 3.3724 0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6482 0.8024 0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5726 3.1348 1.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6168 2.3706 -0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6993 1.3318 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7755 2.1478 0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9618 1.5770 -0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1226 0.6561 -0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0270 -0.4047 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8142 1.0067 0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3007 0.8681 -1.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1265 -1.2253 0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2732 -1.0095 -0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4032 0.0233 -1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3108 -0.3498 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5344 -2.7853 0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3221 -1.3936 0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7609 -0.5672 -1.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2226 -1.8284 -1.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7838 -2.6547 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2341 -2.8720 -0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7367 1.3937 -1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1405 0.1495 -0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2754 4.1376 1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6594 3.7667 -0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3555 0.3671 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2856 0.0735 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1666 4.0520 1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2701 2.8653 2.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3818 2.4090 -1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0432 3.3524 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3347 0.3296 -0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9567 1.3757 0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1443 -0.6070 0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2382 1.2777 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1209 1.7661 -0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3740 1.6930 -2.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3114 0.1802 -1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0951 -2.1029 -0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9694 -1.2207 1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7503 0.2463 -1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5944 -3.8556 -1.0129 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 17 1 0 0 0 0
3 21 1 0 0 0 0
4 17 2 0 0 0 0
5 18 2 0 0 0 0
6 23 1 0 0 0 0
6 27 1 0 0 0 0
7 27 2 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
10 24 1 0 0 0 0
10 27 1 0 0 0 0
10 50 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
20 45 1 0 0 0 0
21 26 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 25 2 0 0 0 0
22 48 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 49 1 0 0 0 0
26 28 2 0 0 0 0
26 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
(3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
4.2 InChl
InChI=1S/C22H21Cl2N3O5/c23-16-9-14(10-17(24)12-16)13-31-22(30)27-7-5-26(6-8-27)4-3-19(28)15-1-2-18-20(11-15)32-21(29)25-18/h1-2,9-12H,3-8,13H2,(H,25,29)
4.3 InChlKey
JMSUDQYHPSNBSN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1CCC(=O)C2=CC3=C(C=C2)NC(=O)O3)C(=O)OCC4=CC(=CC(=C4)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
