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
-1.1771 2.0279 -0.1311 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4110 1.6152 -0.8704 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6303 0.3311 1.3651 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4914 -0.8710 -1.2749 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2674 -1.6724 -0.4615 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3835 -0.5051 1.2057 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5277 0.8326 0.3146 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5938 0.4556 -0.6690 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6177 -0.2302 0.5174 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4794 -0.7366 -0.2826 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3065 -0.6667 -0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1676 -0.5804 1.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0929 1.1006 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1609 0.2685 -1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2037 -1.0992 1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8921 -1.6602 -0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6074 -1.0891 -1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8474 0.1624 -1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8559 2.2562 0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1082 1.3743 -1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4983 -0.5574 1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3047 -0.3555 1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9639 -1.7028 -1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7886 -2.4254 -0.0749 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,5S)-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-BXKVDMCESA-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