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
-0.5608 -0.1415 1.7558 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3739 1.9423 -0.0321 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9065 -0.1640 -1.6199 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9975 1.1395 -0.2150 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2679 -0.1792 -0.1433 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5235 -1.4465 -0.5595 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5059 -0.2644 0.3306 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6777 0.5540 -0.2140 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8882 0.1245 -0.2143 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0598 0.2481 0.3788 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0431 -0.6479 0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5401 -1.1649 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3253 -1.3225 0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7220 0.4009 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0672 1.1993 -0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0793 0.4321 1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0903 -0.5163 1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9718 -1.7168 0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6767 0.8016 1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1129 2.4530 -0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9503 -1.9618 0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7780 0.1028 -1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9564 1.0228 -1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3513 0.7627 0.0837 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,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+/m1/s1
4.3 InChlKey
GZCGUPFRVQAUEE-VANKVMQKSA-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