3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 20 0 1 0 0 0 0 0999 V2000
-0.2787 -0.7749 -1.2753 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4943 -1.5089 0.8169 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1803 1.9930 -0.1086 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1743 -0.4224 1.1460 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7122 0.2038 0.5610 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5137 -0.4322 -0.1241 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1854 0.7702 0.5188 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6425 0.4997 0.2024 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5684 -0.1493 -1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9488 -0.1790 -0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0087 0.8512 1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2712 1.3953 0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3393 -0.9081 -1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6310 0.5971 -1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0250 0.5859 -1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3882 -1.0978 -0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3082 -1.4414 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0563 1.9027 -1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0877 -0.6204 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4123 1.0865 0.8365 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 6 1 0 0 0 0
2 17 1 0 0 0 0
3 7 1 0 0 0 0
3 18 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 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 10 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 14 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,4R)-2-(hydroxymethyl)oxolane-2,3,4-triol
4.2 InChl
InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4+,5?/m1/s1
4.3 InChlKey
LQXVFWRQNMEDEE-OVEKKEMJSA-N
4.4 Canonical SMILES
C1[C@H]([C@@H](C(O1)(CO)O)O)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