3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
3.6600 -3.1388 -0.3426 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.9747 -1.5337 -2.1556 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9791 -1.5089 1.6817 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9112 2.1117 0.6269 O 0 5 0 0 0 0 0 0 0 0 0 0
7.6896 0.0691 0.4236 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4986 -1.0068 -0.2455 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1866 -1.7511 -0.6678 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7562 -0.1398 1.5993 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7343 0.8821 0.4495 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.0035 5.1407 -0.7926 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5134 -0.7879 0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9668 -1.0553 -1.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6412 -1.7793 0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2007 -2.0367 -1.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8136 -0.5583 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5184 -1.5212 -1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4710 -1.2253 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8909 -1.4440 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0355 0.8044 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8520 0.0053 0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2081 -2.1446 0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1901 -0.9670 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3346 1.2815 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4119 0.3957 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3797 1.3159 0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3246 -3.6086 0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5630 1.7890 -1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7392 2.1132 1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1057 3.0591 -1.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2818 3.3834 0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4650 3.8563 -0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9796 -0.9155 1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1305 0.2383 0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7428 -1.3640 -2.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6334 -0.0504 -1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2888 -2.8016 0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4017 -1.5577 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6534 -1.9906 -2.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1497 -3.0639 -1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2090 1.5106 0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0170 -1.6736 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4696 2.3494 0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9241 -4.0118 -0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3716 -3.9184 0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7714 -4.0597 1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0664 1.1865 -1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5829 1.7599 2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2560 3.4171 -2.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7830 3.9947 1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5372 5.7185 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1345 5.4833 -1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 16 2 0 0 0 0
3 8 1 0 0 0 0
3 21 1 0 0 0 0
4 9 1 0 0 0 0
5 9 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
8 20 2 0 0 0 0
9 24 1 0 0 0 0
10 31 1 0 0 0 0
10 50 1 0 0 0 0
10 51 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 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 18 2 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
17 20 1 0 0 0 0
17 21 2 0 0 0 0
18 22 1 0 0 0 0
19 23 2 0 0 0 0
19 40 1 0 0 0 0
20 25 1 0 0 0 0
21 26 1 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 29 1 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 31 2 0 0 0 0
29 48 1 0 0 0 0
30 31 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
[3-(4-aminophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
4.2 InChl
InChI=1S/C21H20ClN5O4/c1-13-19(20(24-31-13)14-2-4-15(23)5-3-14)21(28)26-10-8-25(9-11-26)18-7-6-16(27(29)30)12-17(18)22/h2-7,12H,8-11,23H2,1H3
4.3 InChlKey
IFORBGIGTQZJOA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=NO1)C2=CC=C(C=C2)N)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
