3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
21 21 0 0 0 0 0 0 0999 V2000
-0.6947 -1.0941 0.2254 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5510 2.3732 -0.0974 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1449 -2.3907 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2675 0.1962 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7478 0.2055 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4932 -0.0421 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5153 1.2967 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9046 1.1627 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4841 -0.1428 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6531 -1.2671 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9625 -0.2974 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0205 -0.5070 1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0850 1.1901 0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9683 2.2813 0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2547 0.5731 -1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5656 -0.1245 -0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2161 -1.1440 -1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3651 -0.8542 0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5293 0.6355 -0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1410 -0.8746 -1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9107 3.1005 -0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 10 1 0 0 0 0
2 8 1 0 0 0 0
2 21 1 0 0 0 0
3 10 2 0 0 0 0
4 5 1 0 0 0 0
4 7 2 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-ethyl-4-hydroxy-3-methylpyran-2-one
4.2 InChl
InChI=1S/C8H10O3/c1-3-6-4-7(9)5(2)8(10)11-6/h4,9H,3H2,1-2H3
4.3 InChlKey
USMZMYPGRVEPNO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CC(=C(C(=O)O1)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