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
-0.8357 -0.3535 -1.5136 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1704 1.0932 1.2118 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7048 2.0526 -0.2375 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7263 -2.1229 0.4352 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9689 -0.4804 -0.0118 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5202 -0.0729 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8339 0.6760 -0.0994 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6624 0.7935 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4988 -1.4288 0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9750 -0.1567 -0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7933 1.5693 -0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5305 0.9795 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6388 0.3211 0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2831 -2.0839 0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3163 -1.3009 1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2360 -1.0477 -1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8820 -0.4474 -1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2293 0.3048 1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8106 1.8760 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8945 -2.2143 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 16 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 1 0 0 0 0
4 20 1 0 0 0 0
5 10 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 17 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2,3,4-trihydroxy-3-(hydroxymethyl)butanal
4.2 InChl
InChI=1S/C5H10O5/c6-1-4(9)5(10,2-7)3-8/h1,4,7-10H,2-3H2/t4-/m0/s1
4.3 InChlKey
AVGPOAXYRRIZMM-BYPYZUCNSA-N
4.4 Canonical SMILES
C(C(CO)(C(C=O)O)O)O
4.5 lsomeric SMILES
C(C(CO)([C@H](C=O)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