3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
21 22 0 0 0 0 0 0 0999 V2000
-3.1369 2.6301 0.5775 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.1276 -2.6418 -0.5778 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.7393 -2.1960 0.7321 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7281 2.2055 -0.7384 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2520 0.0024 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3787 0.6828 -0.2107 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5056 -0.6757 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1793 -0.0008 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0554 -1.0783 0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0507 1.0914 -0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8745 -1.1818 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8791 1.1777 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2739 1.1751 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2694 -1.1846 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9691 -0.0061 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0223 -0.7180 1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0112 -1.2575 -0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1688 1.2874 -0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3509 -2.1038 -0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3588 2.1017 0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0570 -0.0080 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
3 9 2 0 0 0 0
4 10 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
11 14 1 0 0 0 0
11 19 1 0 0 0 0
12 13 2 0 0 0 0
12 20 1 0 0 0 0
13 15 1 0 0 0 0
14 15 2 0 0 0 0
15 21 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3,5-dichlorophenyl)imidazolidine-2,4-dione
4.2 InChl
InChI=1S/C9H6Cl2N2O2/c10-5-1-6(11)3-7(2-5)13-8(14)4-12-9(13)15/h1-3H,4H2,(H,12,15)
4.3 InChlKey
OGCORJSEYZKHIN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(=O)N(C(=O)N1)C2=CC(=CC(=C2)Cl)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