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
1.0861 0.3878 1.3555 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3965 -1.9323 -0.1662 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4214 0.9527 0.0137 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9866 -1.0791 0.6228 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2522 1.1861 -0.0106 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0908 0.3763 -0.0745 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0489 -0.6223 -0.5906 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5033 0.0042 -0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3618 -0.3032 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9465 1.0299 -0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8637 1.3974 -0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0359 -0.6206 -1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8005 -0.9790 -0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5847 0.0122 -1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3358 1.8443 -0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9824 1.0864 -1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2518 -0.5211 1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2091 -2.5528 -0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3078 0.6943 -0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8148 0.5121 -0.4289 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
(3R,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-WVZVXSGGSA-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