3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 1 0 0 0 0 0999 V2000
-0.9547 1.2572 0.0541 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6061 -2.5794 -0.3898 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1868 -2.2163 0.1635 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5024 1.7602 0.8959 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5685 0.8001 -0.4424 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6410 -0.1251 0.4762 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3928 1.3172 -2.2981 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8542 -0.1847 -0.7421 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0998 -1.3847 -0.7178 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2296 -1.1666 0.2900 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9075 0.1900 0.0606 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0885 1.1362 -0.9263 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9227 0.4958 1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9317 0.3642 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5063 0.3359 1.9041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5699 -0.3188 -1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5294 -1.5449 -1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8319 -1.2301 1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4469 0.1974 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7670 1.9744 -0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4332 0.5507 2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7163 -0.2567 1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1982 -0.3946 1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0040 0.5452 -2.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3966 1.2729 -2.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3284 -2.6776 -1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5636 -2.1712 -0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1412 1.9368 1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5822 0.5266 1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0274 1.1083 2.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3429 -0.6434 2.3631 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 9 1 0 0 0 0
2 26 1 0 0 0 0
3 10 1 0 0 0 0
3 27 1 0 0 0 0
4 13 1 0 0 0 0
4 28 1 0 0 0 0
5 14 2 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 23 1 0 0 0 0
7 12 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
9 10 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 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
4.2 InChl
InChI=1S/C8H16N2O5/c1-3(12)10-5-7(14)6(13)4(2-11)15-8(5)9/h4-8,11,13-14H,2,9H2,1H3,(H,10,12)
4.3 InChlKey
MCGXOCXFFNKASF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NC1C(C(C(OC1N)CO)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
