3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
19 18 0 1 0 0 0 0 0999 V2000
-1.2580 0.2814 -0.2673 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0880 -1.1163 0.9773 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5573 -1.2258 -0.3356 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0588 0.6916 -0.3311 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3061 1.8602 0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0629 -0.1636 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4113 -0.4528 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3665 -0.0366 -0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6445 0.1619 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7521 1.0673 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3925 2.4453 0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6415 1.5080 1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0785 2.5299 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3160 -1.4971 -0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4908 -0.4101 1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1741 0.5790 -1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5469 -0.3762 -0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7434 1.2121 -0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5716 0.1430 -1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 6 2 0 0 0 0
3 8 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 16 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (2S)-2-methyl-3-oxopropanoate
4.2 InChl
InChI=1S/C6H10O3/c1-3-9-6(8)5(2)4-7/h4-5H,3H2,1-2H3/t5-/m0/s1
4.3 InChlKey
VVCYNVCCODBCOE-YFKPBYRVSA-N
4.4 Canonical SMILES
CCOC(=O)[C@@H](C)C=O
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