3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 1 0 0 0 0 0999 V2000
0.9071 0.1664 -2.2620 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0361 -0.9050 1.6773 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0467 0.2176 1.2102 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2785 -0.5086 -0.4997 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2863 0.6558 0.0507 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3578 2.1854 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1703 0.0836 -1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1058 0.0398 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2260 -0.4523 0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3638 2.8514 1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3631 -1.1134 0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1238 0.6285 -0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3423 -1.1455 -1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6386 -1.6782 0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3993 0.0639 -0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6567 -1.0895 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4050 2.5185 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0546 2.5513 -0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7598 0.3813 2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4301 2.6124 1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2809 3.9397 1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0747 2.5797 2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5960 -1.6122 1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9541 1.5153 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4877 -0.6277 -2.2019 H 1 0 0 0 0 0 0 0 0 0 0 0
3.0431 -2.1782 -1.4516 H 1 0 0 0 0 0 0 0 0 0 0 0
4.2678 -1.1472 -0.6686 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.8385 -2.5783 1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1913 0.5195 -1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6493 -1.5301 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 9 2 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 19 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 14 1 0 0 0 0
11 23 1 0 0 0 0
12 15 2 0 0 0 0
12 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 16 2 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
M ISO 3 25 2 26 2 27 2
4. 国际命名与标识
4.1 IUPAC Name
5-ethyl-5-phenyl-3-(trideuteriomethyl)imidazolidine-2,4-dione
4.2 InChl
InChI=1S/C12H14N2O2/c1-3-12(9-7-5-4-6-8-9)10(15)14(2)11(16)13-12/h4-8H,3H2,1-2H3,(H,13,16)/i2D3
4.3 InChlKey
GMHKMTDVRCWUDX-BMSJAHLVSA-N
4.4 Canonical SMILES
CCC1(C(=O)N(C(=O)N1)C)C2=CC=CC=C2
4.5 lsomeric SMILES
[2H]C([2H])([2H])N1C(=O)C(NC1=O)(CC)C2=CC=CC=C2
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
