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
0.9074 0.1670 -2.2620 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0362 -0.9050 1.6773 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0467 0.2172 1.2103 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2788 -0.5082 -0.4997 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2863 0.6555 0.0508 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3574 2.1851 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1705 0.0839 -1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1057 0.0392 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2262 -0.4523 0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3645 2.8507 1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3632 -1.1143 0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1237 0.6287 -0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3429 -1.1447 -1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6389 -1.6785 0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3993 0.0646 -0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6570 -1.0890 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4045 2.5185 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0548 2.5513 -0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7596 0.3805 2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4308 2.6115 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2818 3.9390 1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0739 2.5788 2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5962 -1.6134 1.3657 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.9538 1.5157 -1.3103 H 1 0 0 0 0 0 0 0 0 0 0 0
3.4898 -0.6249 -2.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0428 -2.1766 -1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2677 -1.1485 -0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8391 -2.5788 1.3461 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.1912 0.5208 -1.3046 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.6498 -1.5293 0.0146 H 1 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 5 23 2 24 2 28 2 29 2 30 2
4. 国际命名与标识
4.1 IUPAC Name
5-ethyl-3-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)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)/i4D,5D,6D,7D,8D
4.3 InChlKey
GMHKMTDVRCWUDX-UPKDRLQUSA-N
4.4 Canonical SMILES
CCC1(C(=O)N(C(=O)N1)C)C2=CC=CC=C2
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C2(C(=O)N(C(=O)N2)C)CC)[2H])[2H]
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
