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
-0.5345 1.9729 0.5081 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4260 -0.5305 1.5894 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0018 1.0943 -0.1984 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1273 0.6248 -1.4249 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6190 -1.6214 -0.1864 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9332 -0.9831 -0.3128 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6292 0.7120 -0.1630 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5731 -0.1729 0.2097 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0094 0.1237 0.1655 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9703 0.4166 -0.0255 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3365 -1.1556 -0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1005 -0.4807 0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5862 0.9461 -1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5016 -1.1067 -0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1218 -0.0249 1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0842 1.3744 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6122 -1.9513 -0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3867 -0.9718 -1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6251 1.8114 1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6081 0.2617 2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1483 -0.6594 1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8708 0.7205 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9540 1.1203 -1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5691 -1.8138 0.7656 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
(2S,3S,4R,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-/m1/s1
4.3 InChlKey
GZCGUPFRVQAUEE-JGWLITMVSA-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