3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
-3.0978 2.8283 0.2005 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.5466 -0.8037 2.4273 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8670 -2.8431 -1.1883 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9357 -1.0522 -0.5830 O 0 5 0 0 0 0 0 0 0 0 0 0
-7.9695 1.1422 -0.5367 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7580 0.0847 0.3359 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0118 -0.1082 0.8311 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5970 -1.6770 -1.3842 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3509 0.0525 -0.4728 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.8874 -0.5393 -0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2697 0.0537 1.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5348 0.0040 -0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1632 0.5787 1.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1432 0.1011 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1920 -0.7377 1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0262 -1.3443 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8925 1.3014 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8574 -1.1140 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0738 -0.7940 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9319 -2.6304 -0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2731 1.2853 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2378 -1.1300 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9457 0.0697 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5961 0.5456 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0686 -3.7724 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6363 0.8393 0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0592 1.5431 -1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1422 2.1374 0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5653 2.8411 -1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6067 3.1382 -0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2612 -0.3347 -1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8842 -1.6268 -0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3105 -0.9789 2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9055 0.6644 2.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1849 -0.5196 -1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5600 1.0686 -0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1927 1.6480 1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5496 0.4606 2.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3280 -2.0630 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8071 2.2315 -0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7287 -2.0955 -0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6448 -4.5528 0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2466 -3.4758 0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6322 -4.2014 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0642 0.0703 1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2475 1.3279 -1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9529 2.3689 1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1483 3.6207 -1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0005 4.1490 -0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 15 2 0 0 0 0
3 8 1 0 0 0 0
3 20 1 0 0 0 0
4 9 1 0 0 0 0
5 9 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 19 2 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 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 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 17 2 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
16 19 1 0 0 0 0
16 20 2 0 0 0 0
17 21 1 0 0 0 0
18 22 2 0 0 0 0
18 39 1 0 0 0 0
19 24 1 0 0 0 0
20 25 1 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 28 1 0 0 0 0
26 45 1 0 0 0 0
27 29 2 0 0 0 0
27 46 1 0 0 0 0
28 30 2 0 0 0 0
28 47 1 0 0 0 0
29 30 1 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
M CHG 2 4 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
4.2 InChl
InChI=1S/C21H19ClN4O4/c1-14-19(20(23-30-14)15-5-3-2-4-6-15)21(27)25-11-9-24(10-12-25)18-8-7-16(26(28)29)13-17(18)22/h2-8,13H,9-12H2,1H3
4.3 InChlKey
OWXBJAPOSQSWAO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)N3CCN(CC3)C4=C(C=C(C=C4)[N+](=O)[O-])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
