3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 1 0 0 0 0 0999 V2000
5.6306 2.7578 -0.1202 F 0 0 0 0 0 0 0 0 0 0 0 0
0.7837 -2.5546 2.3466 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0091 -4.9726 -1.4740 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7220 -2.7727 -1.1195 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6089 0.5672 -0.0242 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5745 1.4249 -0.0492 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3088 -4.0639 0.6469 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0242 -1.9217 0.0062 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1368 -0.7455 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4934 0.6189 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2368 -0.7448 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7016 -2.8519 1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8189 1.1711 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3107 -4.0492 -0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9192 1.0404 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4543 1.4148 -1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4710 1.4634 1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9756 0.1376 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1557 2.4098 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7420 1.9506 -1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7586 1.9994 1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3942 2.2431 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2876 0.6111 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4679 2.8832 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5338 1.9838 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0924 -1.6910 -0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9226 -1.5794 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8269 -2.4913 -2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0430 -4.8647 1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9601 1.1919 -2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9899 1.2786 2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8513 -0.9391 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3549 3.1439 -0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2373 2.1403 -2.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2668 2.2269 2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1183 -0.0883 0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6602 3.9520 -0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5553 2.3524 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 12 2 0 0 0 0
3 14 2 0 0 0 0
4 8 1 0 0 0 0
4 14 1 0 0 0 0
4 28 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 10 2 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
10 13 1 0 0 0 0
11 27 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 30 1 0 0 0 0
17 21 2 0 0 0 0
17 31 1 0 0 0 0
18 23 1 0 0 0 0
18 32 1 0 0 0 0
19 24 2 0 0 0 0
19 33 1 0 0 0 0
20 22 2 0 0 0 0
20 34 1 0 0 0 0
21 22 1 0 0 0 0
21 35 1 0 0 0 0
23 25 2 0 0 0 0
23 36 1 0 0 0 0
24 25 1 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]imidazolidine-2,4-dione
4.2 InChl
InChI=1S/C18H13FN4O2/c19-12-8-6-11(7-9-12)15-14(16-17(24)21-18(25)20-16)10-23(22-15)13-4-2-1-3-5-13/h1-10,16H,(H2,20,21,24,25)
4.3 InChlKey
MPQWYPLPWGUMJE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)F)C4C(=O)NC(=O)N4
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
