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
-0.1283 -1.2380 0.1468 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2929 2.0303 0.9777 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1030 -1.5262 0.1784 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1486 0.8801 -0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1905 1.5563 -0.3621 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2528 -0.3455 0.3054 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3203 0.5804 -0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5147 -1.1432 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1377 -0.7941 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9709 1.5695 -0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2276 0.5888 -1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2944 2.4252 -1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2795 -0.0498 1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2561 0.9888 -0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4357 0.4365 -1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4137 -0.5351 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5009 -1.5228 -1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5801 -2.0180 0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4444 2.6466 1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 5 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 10 1 0 0 0 0
4 11 1 0 0 0 0
5 7 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
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
8 17 1 0 0 0 0
8 18 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,6R)-4-hydroxy-6-methyloxan-2-one
4.2 InChl
InChI=1S/C6H10O3/c1-4-2-5(7)3-6(8)9-4/h4-5,7H,2-3H2,1H3/t4-,5-/m1/s1
4.3 InChlKey
KKZQBMBBMJKIRQ-RFZPGFLSSA-N
4.4 Canonical SMILES
C[C@@H]1C[C@H](CC(=O)O1)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