3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 30 0 1 0 0 0 0 0999 V2000
-0.0034 0.8990 -0.1813 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1292 -0.0243 -0.4024 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1895 -1.9870 1.4766 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2767 -0.3330 -1.5811 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0409 -2.6164 0.0119 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3563 3.1771 0.5480 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1926 -1.7120 0.0746 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0328 -0.4584 -0.1819 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2504 -1.5029 -0.3939 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3249 0.7956 0.3612 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8333 -0.2042 0.1675 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0659 2.0789 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9146 0.8674 0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2736 1.0201 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6152 -2.5889 -0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0073 -0.5482 0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2780 -1.4628 -1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2300 0.7397 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9254 -0.2778 1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0816 2.0739 0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1098 2.2244 -1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1111 -2.1402 1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7469 -1.1337 -1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6403 -3.4155 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4234 1.8450 0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0411 0.4699 1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8473 3.9822 0.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7759 0.0500 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1725 1.4068 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9073 1.7014 0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 7 1 0 0 0 0
3 22 1 0 0 0 0
4 8 1 0 0 0 0
4 23 1 0 0 0 0
5 9 1 0 0 0 0
5 24 1 0 0 0 0
6 12 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
11 19 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
13 14 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5S,6S)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C8H16O6/c1-2-13-8-7(12)6(11)5(10)4(3-9)14-8/h4-12H,2-3H2,1H3/t4-,5+,6-,7-,8-/m0/s1
4.3 InChlKey
WYUFTYLVLQZQNH-BJNUKLAGSA-N
4.4 Canonical SMILES
CCO[C@@H]1[C@H]([C@H]([C@@H]([C@@H](O1)CO)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
