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 0.9228 -0.0824 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2755 -0.1985 1.4273 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4305 -1.1115 0.0765 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1340 -0.2322 0.0054 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9350 1.1881 -0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0849 -1.0708 -0.3605 C 1 0 0 0 0 0 0 0 0 0 0 0
0.3348 1.7711 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4108 -0.8415 -0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4187 -0.4275 -0.0673 C 1 0 0 0 0 0 0 0 0 0 0 0
-1.7803 1.8296 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8603 1.1813 -1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0829 -1.2993 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0579 -2.0176 0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5622 2.7246 -0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2254 1.9758 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2909 -0.2641 -0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5627 -1.8604 -0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3816 -0.8768 -1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3994 -1.1111 1.7396 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 2 6 13 9 13
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-4-methyl(2,3-13C2)oxan-2-one
4.2 InChl
InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3/i4+1,5+1
4.3 InChlKey
JYVXNLLUYHCIIH-MQIHXRCWSA-N
4.4 Canonical SMILES
CC1(CCOC(=O)C1)O
4.5 lsomeric SMILES
CC1(CCO[13C](=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