3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
27 27 0 1 0 0 0 0 0999 V2000
0.6388 1.3197 -0.4733 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8851 -1.4226 1.2973 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0691 -0.9955 -2.2137 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2528 -1.0878 -0.5024 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4780 1.2371 0.9747 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5656 2.8353 0.2168 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0527 -1.4186 0.1419 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7370 -0.6502 -0.9961 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6778 0.8780 -0.8284 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2956 -0.7997 0.5177 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1795 0.7151 0.6997 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7246 1.4309 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1327 -2.0418 1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1281 -2.4561 -0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7748 -0.9539 -1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8610 1.3462 -1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6745 -1.2473 1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5498 0.9465 1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6309 1.0327 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7362 1.2160 -0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5360 -0.5531 -2.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0871 -0.6581 -0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3538 2.0701 1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0347 -2.9205 0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8477 -1.3265 0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5448 -2.3778 1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6647 3.0129 0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 7 1 0 0 0 0
2 13 1 0 0 0 0
3 8 1 0 0 0 0
3 21 1 0 0 0 0
4 10 1 0 0 0 0
4 22 1 0 0 0 0
5 11 1 0 0 0 0
5 23 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 10 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
11 18 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-4-methoxyoxane-2,3,5-triol
4.2 InChl
InChI=1S/C7H14O6/c1-12-6-4(9)3(2-8)13-7(11)5(6)10/h3-11H,2H2,1H3/t3-,4-,5-,6+,7+/m1/s1
4.3 InChlKey
SCBBSJMAPKXHAH-OVHBTUCOSA-N
4.4 Canonical SMILES
COC1C(C(OC(C1O)O)CO)O
4.5 lsomeric SMILES
CO[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1O)O)CO)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
