3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
3.6587 -3.1387 -0.3400 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.9754 -1.5329 -2.1547 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9799 -1.5039 1.6825 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9117 2.1115 0.6248 O 0 5 0 0 0 0 0 0 0 0 0 0
7.6894 0.0685 0.4235 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0101 5.0950 -0.7848 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4980 -1.0058 -0.2449 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1875 -1.7496 -0.6666 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7566 -0.1349 1.5989 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7343 0.8818 0.4486 N 0 3 0 0 0 0 0 0 0 0 0 0
0.5129 -0.7856 0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9663 -1.0554 -1.6173 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6420 -1.7767 0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2016 -2.0364 -1.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8131 -0.5577 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5192 -1.5195 -1.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4716 -1.2223 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8902 -1.4438 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0355 0.8052 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8523 0.0090 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2091 -2.1407 0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1895 -0.9671 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3348 1.2819 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4118 0.3958 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3794 1.3190 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3262 -3.6047 0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5623 1.7915 -1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7364 2.1156 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1020 3.0602 -1.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2760 3.3842 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4588 3.8566 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1304 0.2407 0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9790 -0.9124 1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7421 -1.3650 -2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6332 -0.0507 -1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4025 -1.5542 1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2901 -2.7990 0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1484 -3.0636 -1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6543 -1.9911 -2.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2093 1.5116 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0162 -1.6740 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4702 2.3500 0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7748 -4.0551 1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3734 -3.9139 0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9239 -4.0091 -0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0671 1.1893 -1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5799 1.7627 2.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2519 3.4172 -2.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7745 3.9995 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2203 5.2585 -1.7203 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 9 1 0 0 0 0
3 21 1 0 0 0 0
4 10 1 0 0 0 0
5 10 2 0 0 0 0
6 31 1 0 0 0 0
6 50 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
9 20 2 0 0 0 0
10 24 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 10 1
4. 国际命名与标识
4.1 IUPAC Name
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(4-hydroxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone
4.2 InChl
InChI=1S/C21H19ClN4O5/c1-13-19(20(23-31-13)14-2-5-16(27)6-3-14)21(28)25-10-8-24(9-11-25)18-7-4-15(26(29)30)12-17(18)22/h2-7,12,27H,8-11H2,1H3
4.3 InChlKey
FNZOHHJCUYQDHV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=NO1)C2=CC=C(C=C2)O)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
