3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
7.1679 3.1215 0.1369 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.7648 -5.8332 0.7155 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.4166 3.0731 -0.0576 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6783 -0.0712 1.6740 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0104 -1.0720 -2.3049 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.4697 0.4900 -2.2288 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9255 0.6170 0.2116 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7539 1.5592 0.5816 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7187 0.9279 1.7843 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3810 -0.1811 -1.6688 N 0 3 0 0 0 0 0 0 0 0 0 0
0.4749 1.8575 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1875 -0.3363 0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0356 0.0233 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6581 2.5006 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3450 0.2611 1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3304 0.8042 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2199 -1.4541 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0693 1.9616 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2747 0.8198 -1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0592 -1.8458 0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5732 1.5047 0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5496 -2.4167 -0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1465 0.9919 0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4617 1.5355 -1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2285 -3.1999 1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7602 2.2204 0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7188 -3.7710 -0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6983 0.0664 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7045 2.2359 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5582 -4.1626 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6564 -0.5766 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6181 -1.6508 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2855 2.5904 -0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1232 1.6547 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5677 -0.6235 -0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0854 -1.2353 0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7915 0.0726 -1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3010 2.8182 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0168 3.3945 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1772 -0.4461 1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0390 0.4373 2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0986 0.2775 -2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5821 -1.1318 1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8667 1.5012 1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9029 -2.1317 -1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1885 1.5387 -2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8815 -3.4908 1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9376 2.7591 1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1922 -4.5102 -1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0993 -2.5669 -0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2255 -1.8859 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2999 -1.3581 -0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 30 1 0 0 0 0
3 18 2 0 0 0 0
4 9 1 0 0 0 0
4 31 1 0 0 0 0
5 10 1 0 0 0 0
6 10 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
9 23 2 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 19 2 0 0 0 0
16 21 1 0 0 0 0
17 20 2 0 0 0 0
17 22 1 0 0 0 0
18 23 1 0 0 0 0
19 24 1 0 0 0 0
19 42 1 0 0 0 0
20 25 1 0 0 0 0
20 43 1 0 0 0 0
21 26 2 0 0 0 0
21 44 1 0 0 0 0
22 27 2 0 0 0 0
22 45 1 0 0 0 0
23 28 1 0 0 0 0
24 29 2 0 0 0 0
24 46 1 0 0 0 0
25 30 2 0 0 0 0
25 47 1 0 0 0 0
26 29 1 0 0 0 0
26 48 1 0 0 0 0
27 30 1 0 0 0 0
27 49 1 0 0 0 0
28 31 2 0 0 0 0
31 32 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
M CHG 2 5 -1 10 1
4. 国际命名与标识
4.1 IUPAC Name
[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone
4.2 InChl
InChI=1S/C22H20Cl2N4O4/c1-14-20(28(30)31)19(25-32-14)22(29)27-12-10-26(11-13-27)21(15-2-6-17(23)7-3-15)16-4-8-18(24)9-5-16/h2-9,21H,10-13H2,1H3
4.3 InChlKey
VIBHJPDPEVVDTB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=NO1)C(=O)N2CCN(CC2)C(C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl)[N+](=O)[O-]
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
