3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 1 0 0 0 0 0999 V2000
1.2182 0.1435 -2.2615 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2218 -1.1515 1.6765 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7481 -1.0586 0.0075 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3594 0.1716 1.2110 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5110 -0.6738 -0.5000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6492 0.6887 0.0521 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8783 2.2030 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4704 0.0311 -1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7990 0.2198 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4635 -0.6157 0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2283 2.9372 1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1748 -0.9025 0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7502 0.9122 -0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5042 -1.4153 -1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5019 -1.3322 0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0772 0.4824 -0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4531 -0.6396 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5068 2.6118 -0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9543 2.4262 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0900 0.3617 2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4231 4.0113 1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6356 2.6193 2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8570 2.8093 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4639 -1.4791 1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4889 1.7781 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4244 -1.5128 -0.6696 H 1 0 0 0 0 0 0 0 0 0 0 0
3.1006 -2.4116 -1.4544 H 1 0 0 0 0 0 0 0 0 0 0 0
3.7022 -0.9137 -2.2022 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.7885 -2.2090 1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8080 1.0281 -1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2669 -0.4643 -0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 10 2 0 0 0 0
3 17 1 0 0 0 0
3 31 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 20 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 11 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 15 1 0 0 0 0
12 24 1 0 0 0 0
13 16 2 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
16 30 1 0 0 0 0
M ISO 3 26 2 27 2 28 2
4. 国际命名与标识
4.1 IUPAC Name
5-ethyl-5-(4-hydroxyphenyl)-3-(trideuteriomethyl)imidazolidine-2,4-dione
4.2 InChl
InChI=1S/C12H14N2O3/c1-3-12(8-4-6-9(15)7-5-8)10(16)14(2)11(17)13-12/h4-7,15H,3H2,1-2H3,(H,13,17)/i2D3
4.3 InChlKey
OQPLORUDZLXXPD-BMSJAHLVSA-N
4.4 Canonical SMILES
CCC1(C(=O)N(C(=O)N1)C)C2=CC=C(C=C2)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])N1C(=O)C(NC1=O)(CC)C2=CC=C(C=C2)O
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
