3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 1 0 0 0 0 0999 V2000
1.9085 -1.1566 0.2790 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5740 2.1108 0.3274 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1837 2.4317 -0.4461 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1012 -2.6246 0.3089 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6186 -1.0633 -0.1457 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9323 0.5114 1.1785 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6492 -0.4864 -0.4819 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3532 -0.2758 0.1295 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2121 1.0862 -0.2846 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6678 1.2488 0.1585 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4976 0.0306 -0.2548 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6064 -1.4104 -0.2454 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9279 0.1006 0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8348 -0.0706 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0315 -0.4225 -0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3488 -0.0099 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5038 -0.2833 1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1250 1.2298 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7088 1.3908 1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5421 -0.0626 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6657 -1.5364 -1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6773 -0.9069 -1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9409 0.1231 1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4528 0.9795 -0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5096 2.0056 1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1914 2.2982 -1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4577 -3.3527 -0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9168 0.0753 -1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0305 -1.5048 -0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5245 -0.9991 0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4930 -0.5032 0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3831 1.0718 0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1853 -0.2819 -0.7832 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 25 1 0 0 0 0
3 10 1 0 0 0 0
3 26 1 0 0 0 0
4 12 1 0 0 0 0
4 27 1 0 0 0 0
5 13 1 0 0 0 0
5 30 1 0 0 0 0
6 14 2 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
12 21 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
4.2 InChl
InChI=1S/C9H17NO6/c1-2-5(12)10-6-8(14)7(13)4(3-11)16-9(6)15/h4,6-9,11,13-15H,2-3H2,1H3,(H,10,12)/t4-,6-,7-,8-,9?/m1/s1
4.3 InChlKey
RTEOJYOKWPEKKN-JOHDSVJWSA-N
4.4 Canonical SMILES
CCC(=O)NC1C(C(C(OC1O)CO)O)O
4.5 lsomeric SMILES
CCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)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
