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
3.5273 -3.4759 0.8542 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.5897 1.1561 -0.9949 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.7863 -1.1946 -0.3531 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1316 2.9318 0.5539 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8796 1.7102 0.1515 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6800 0.9446 0.0707 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5812 0.6780 0.1004 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4872 -0.5300 -0.2430 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1423 2.2601 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6234 -0.0123 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3423 2.0228 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8775 -0.9064 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0861 0.7773 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8801 0.0780 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4359 -1.2581 1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0457 -2.0630 -1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9745 0.8226 -0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0510 -1.2513 0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3162 -1.8361 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2397 0.2378 -0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4105 -1.0915 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4955 2.6355 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4265 2.9349 -0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4376 -0.0471 -0.7363 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.7881 -1.2645 -0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8964 -2.1026 1.4678 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.3448 -0.4119 1.7142 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.4955 -1.5266 0.9591 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5002 -2.9517 -0.9886 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.6580 -1.7943 -2.3145 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.1011 -2.3321 -1.4368 H 1 0 0 0 0 0 0 0 0 0 0 0
2.8601 1.8485 -0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2209 -1.8401 0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3974 -1.5476 -0.1059 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 10 2 0 0 0 0
4 11 2 0 0 0 0
5 13 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 24 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 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
M ISO 7 24 2 26 2 27 2 28 2 29 2 30 2 31 2
4. 国际命名与标识
4.1 IUPAC Name
3-(3,5-dichlorophenyl)-N-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2,4-dioxoimidazolidine-1-carboxamide
4.2 InChl
InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20)/i1D3,2D3,7D
4.3 InChlKey
ONUFESLQCSAYKA-QXMYYZBZSA-N
4.4 Canonical SMILES
CC(C)NC(=O)N1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])NC(=O)N1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl
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
