3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
19 19 0 1 0 0 0 0 0999 V2000
1.4864 -0.9229 0.0819 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2759 0.1980 -1.4272 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4308 1.1114 -0.0762 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1341 0.2322 -0.0055 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9349 -1.1878 0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0851 1.0710 0.3599 C 1 0 0 0 0 0 0 0 0 0 0 0
0.3346 -1.7712 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4107 0.8418 0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4188 0.4275 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7801 -1.8313 0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8585 -1.1792 1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0831 1.3040 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0554 2.0139 -0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5623 -2.7243 0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2249 -1.9767 -1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3723 0.8975 1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5714 1.8520 0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2908 0.2540 0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0439 -0.3595 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 4 1 0 0 0 0
2 19 1 0 0 0 0
3 9 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
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 13 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
8 17 1 0 0 0 0
8 18 1 0 0 0 0
M ISO 1 6 13
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-4-methyl(313C)oxan-2-one
4.2 InChl
InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3/i4+1
4.3 InChlKey
JYVXNLLUYHCIIH-AZXPZELESA-N
4.4 Canonical SMILES
CC1(CCOC(=O)C1)O
4.5 lsomeric SMILES
CC1(CCOC(=O)[13CH2]1)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