3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
24 23 0 1 0 0 0 0 0999 V2000
1.1615 1.7783 -0.8374 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5239 1.7590 -0.3863 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9627 0.2641 1.3968 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7573 0.0165 1.3325 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7961 -1.3160 0.0778 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2470 -1.3140 -0.9198 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5371 0.5302 -0.5185 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7355 0.7847 0.3081 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5992 -0.3527 0.1531 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6019 -0.4386 0.6364 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8808 -0.5090 -0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0718 -1.2026 -0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2626 0.0925 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4597 1.2787 1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1874 -1.3373 0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0589 -1.1329 1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3764 0.4513 -0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6894 -0.9846 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2661 2.2813 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3169 1.9286 0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2771 -1.6936 -1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4234 1.0969 1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2329 -0.7686 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3800 -2.1851 0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 19 1 0 0 0 0
2 8 1 0 0 0 0
2 20 1 0 0 0 0
3 9 1 0 0 0 0
3 22 1 0 0 0 0
4 10 1 0 0 0 0
4 23 1 0 0 0 0
5 11 1 0 0 0 0
5 24 1 0 0 0 0
6 12 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
12 21 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
4.2 InChl
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6-/m0/s1
4.3 InChlKey
GZCGUPFRVQAUEE-FSIIMWSLSA-N
4.4 Canonical SMILES
C(C(C(C(C(C=O)O)O)O)O)O
4.5 lsomeric SMILES
C([C@H]([C@@H]([C@H]([C@H](C=O)O)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