3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 19 0 0 0 0 0 0 0999 V2000
-1.7225 -0.2716 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7224 0.2715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4742 1.6776 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4742 -1.6775 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9428 0.4754 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9428 -0.4755 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1106 -0.4878 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1106 0.4878 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5948 0.4678 0.0006 C 1 0 0 0 0 0 0 0 0 0 0 0
0.5948 -0.4677 0.0003 C 1 0 0 0 0 0 0 0 0 0 0 0
-2.9846 1.1079 0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9839 1.1076 -0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9845 -1.1078 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9841 -1.1079 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0726 -1.1392 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0733 -1.1389 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0621 0.0511 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0727 1.1390 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0731 1.1391 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0622 -0.0511 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
2 6 1 0 0 0 0
2 10 1 0 0 0 0
3 9 2 0 0 0 0
4 10 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
M ISO 2 9 13 10 13
4. 国际命名与标识
4.1 IUPAC Name
diethyl oxalate
4.2 InChl
InChI=1S/C6H10O4/c1-3-9-5(7)6(8)10-4-2/h3-4H2,1-2H3/i5+1,6+1
4.3 InChlKey
WYACBZDAHNBPPB-MPOCSFTDSA-N
4.4 Canonical SMILES
CCOC(=O)C(=O)OCC
4.5 lsomeric SMILES
CCO[13C](=O)[13C](=O)OCC
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