3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
1.2423 -0.5125 0.3959 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4165 1.6695 0.4146 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1208 0.8192 0.1704 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5019 -1.9248 -0.4953 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8950 2.5928 -0.5917 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4912 -3.1347 0.1057 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6152 -1.5513 -0.3562 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8620 0.3947 -0.3546 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5975 -1.0267 0.1424 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7671 1.3556 0.1087 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1601 -1.4516 -0.1671 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3751 0.7889 -0.1708 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8366 -2.8208 0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8994 1.3231 0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 1.0992 1.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4484 1.1978 -0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5766 0.6198 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0209 0.7468 1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7904 0.8453 -1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0111 0.2421 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2254 -1.2724 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9586 0.4176 -1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7908 -1.0774 1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8860 1.5813 1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9878 -1.4998 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2092 0.7419 -1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9321 -2.8218 1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4799 -3.6031 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7914 0.1819 -0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3329 -1.8921 -1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7942 2.4134 -1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0696 -2.4301 0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2498 1.1959 2.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8570 1.3867 -1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6225 0.5716 2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2124 0.7514 -2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4358 0.7218 -1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6012 0.6497 0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8499 -1.7718 0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7125 -1.7047 -1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9368 -1.1210 -1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 8 1 0 0 0 0
3 29 1 0 0 0 0
4 9 1 0 0 0 0
4 30 1 0 0 0 0
5 10 1 0 0 0 0
5 31 1 0 0 0 0
6 13 1 0 0 0 0
6 32 1 0 0 0 0
7 21 1 0 0 0 0
7 41 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
15 33 1 0 0 0 0
16 19 2 0 0 0 0
16 34 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C14H20O7/c15-6-5-8-1-3-9(4-2-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1
4.3 InChlKey
OJDSCNUKKOKOQJ-RKQHYHRCSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CCO)OC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1CCO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)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
