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
0.4232 0.6897 0.9069 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4044 -1.2129 -0.1023 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8485 -1.2197 -0.7974 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3689 1.2424 0.3889 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8091 -2.7455 0.5401 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3323 3.1548 0.1467 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5070 -0.7592 -0.6610 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4790 0.7714 -0.6262 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9071 -1.3278 0.6251 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0620 1.2701 -0.3138 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4829 -0.7389 0.8787 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0024 2.7850 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7028 -0.6814 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6385 -1.2280 -0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9525 -1.1249 -1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8421 1.1776 -1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5735 -1.1031 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6206 0.9860 -1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8335 -1.0802 1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6267 3.1331 0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3143 3.2969 -1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8251 -2.1919 -0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9708 1.0575 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4232 -3.0636 1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6988 0.4112 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0644 -0.9723 1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5947 2.6873 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6529 -0.8433 -0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6672 -2.3220 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2901 -0.9540 -1.9483 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,3R,4S,5R,6R)-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+/m1/s1
4.3 InChlKey
WYUFTYLVLQZQNH-HNEXDWKRSA-N
4.4 Canonical SMILES
CCOC1C(C(C(C(O1)CO)O)O)O
4.5 lsomeric SMILES
CCO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)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
