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
-1.2324 -1.2397 -0.3675 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5309 2.4918 -0.2797 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2631 2.2201 0.3663 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0446 -1.3715 1.6214 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9209 -1.6849 -0.2006 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2262 -0.8837 -1.3803 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1141 0.1529 0.3828 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0513 1.3098 0.2735 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7789 0.1015 -0.1672 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4904 1.1852 -0.2369 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0838 -0.1878 0.1000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0773 -1.2085 0.2048 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4490 -0.3967 -0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2254 -0.3468 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4937 -0.1417 0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0380 1.4470 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8736 0.1368 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5127 1.3468 -1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2145 -0.2964 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6282 -2.0629 -0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3846 -0.3486 -1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1762 0.3449 -0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2281 0.5299 1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5282 2.4059 -1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8488 3.0681 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0294 -0.5027 2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2656 -2.3328 -0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3194 -0.6648 0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7248 0.9259 0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3781 -0.5386 1.5214 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 8 1 0 0 0 0
2 24 1 0 0 0 0
3 10 1 0 0 0 0
3 25 1 0 0 0 0
4 12 1 0 0 0 0
4 26 1 0 0 0 0
5 13 1 0 0 0 0
5 27 1 0 0 0 0
6 14 2 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
12 20 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
14 15 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
4.2 InChl
InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1
4.3 InChlKey
OVRNDRQMDRJTHS-PVFLNQBWSA-N
4.4 Canonical SMILES
CC(=O)NC1C(C(C(OC1O)CO)O)O
4.5 lsomeric SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)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