3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 19 0 1 0 0 0 0 0999 V2000
1.3106 1.4577 0.4548 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0243 -1.8612 -0.3353 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6686 0.2067 -0.2141 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2642 1.2602 -0.5813 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6791 0.2821 0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2669 0.1707 -0.1674 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0175 -0.5883 0.2931 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5503 -0.5633 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2739 0.1615 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5724 -0.5260 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2535 0.3375 -1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0406 -0.7313 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6276 -0.6789 1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6054 -1.5481 -0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6557 -1.4690 -0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5896 -0.7181 1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3078 1.3239 1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0123 -1.7218 -1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4678 -0.2828 0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6405 1.0817 0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 17 1 0 0 0 0
2 7 1 0 0 0 0
2 18 1 0 0 0 0
3 8 1 0 0 0 0
3 19 1 0 0 0 0
4 9 2 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4S)-1,3,4,5-tetrahydroxypentan-2-one
4.2 InChl
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5-/m0/s1
4.3 InChlKey
ZAQJHHRNXZUBTE-UCORVYFPSA-N
4.4 Canonical SMILES
C(C(C(C(=O)CO)O)O)O
4.5 lsomeric SMILES
C([C@@H]([C@@H](C(=O)CO)O)O)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