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
0.2711 -1.5965 0.1898 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5749 1.4744 -0.5591 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3526 0.8258 1.2317 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6482 -0.1540 0.3592 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4934 -0.3075 0.0864 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0457 -0.3244 -0.4194 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2912 0.2357 0.0900 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2519 0.5906 -0.1654 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4538 -0.7250 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5532 -0.0191 -0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0236 -0.5000 -1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2431 0.4402 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1204 1.5533 -0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3006 -1.6899 0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6083 -0.8931 -1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3686 -1.4506 1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6174 -0.1900 -1.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6233 1.3052 -1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0433 1.4971 1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7763 0.7054 -0.0776 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 11 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 10 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
2,3,4,5-tetrahydroxypentanal
4.2 InChl
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2
4.3 InChlKey
PYMYPHUHKUWMLA-UHFFFAOYSA-N
4.4 Canonical SMILES
C(C(C(C(C=O)O)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