3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
-1.5353 2.2626 -0.4939 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4743 -2.3135 -0.3835 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5346 1.2083 1.5420 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4865 -1.1694 1.6021 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6261 -0.0119 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9206 -0.0462 -1.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9084 0.0005 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2840 1.2655 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2430 -1.2811 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1950 0.0446 2.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4107 -0.0275 -2.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6009 -1.2020 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5785 1.2138 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9875 -1.1908 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9652 1.2248 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6696 0.0224 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4898 -0.9448 -2.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4589 0.8093 -2.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7815 0.0560 3.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1286 0.0721 2.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9226 2.0231 2.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8463 -1.9733 2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9506 -0.8516 -1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8990 0.9045 -1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5765 -0.1285 -3.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1082 -2.1646 -0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0679 2.1689 -0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5371 -2.1267 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4974 2.1693 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7495 0.0311 0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 9 2 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 21 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 22 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
5 9 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 15 2 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
4. 国际命名与标识
4.1 IUPAC Name
5-ethyl-5-phenyl-1,3-diazinane-4,6-dione
4.2 InChl
InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)
4.3 InChlKey
DQMZLTXERSFNPB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1(C(=O)NCNC1=O)C2=CC=CC=C2
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
