3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
-5.3338 -2.3973 -0.0021 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.1032 2.9950 0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.7156 -1.6223 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4934 1.6656 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4447 -2.1882 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3739 0.2889 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3430 -0.7093 0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8575 0.1127 0.0022 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3908 1.3221 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3113 -1.7894 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6288 -1.0603 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0138 0.5565 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2427 1.2240 -1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2488 1.2306 1.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0470 -1.0226 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2716 0.1727 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9135 1.4093 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0171 -1.0044 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4107 -0.9448 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3072 1.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0558 0.2921 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8927 2.2988 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1920 -2.3959 -0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1922 -2.3945 0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9469 2.0614 -1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8285 0.3001 -1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6160 1.2568 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6259 1.2690 2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9539 2.0677 1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8334 0.3061 1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3919 1.0154 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3285 2.3263 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5791 -1.9923 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1428 0.3387 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
3 11 2 0 0 0 0
4 12 2 0 0 0 0
5 15 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 31 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 32 1 0 0 0 0
18 19 2 0 0 0 0
18 33 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
21 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(3,5-dichlorophenyl)-2,4-dioxo-3-propan-2-ylimidazolidine-1-carboxamide
4.2 InChl
InChI=1S/C13H13Cl2N3O3/c1-7(2)18-11(19)6-17(13(18)21)12(20)16-10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20)
4.3 InChlKey
GKJUMTZXIUCPAG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N1C(=O)CN(C1=O)C(=O)NC2=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
