3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
-2.3182 1.2826 0.3535 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8105 -2.5600 0.3078 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5726 -2.1046 -0.3706 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0143 1.3143 -1.6221 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9686 1.9071 0.1542 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0731 0.6300 1.4270 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9342 -0.3380 -0.3515 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4002 -0.1927 0.1834 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3055 -1.3452 -0.2590 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7382 -1.1202 0.2348 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2338 0.2874 -0.1170 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0076 1.1591 -0.2042 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5886 0.5925 0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0681 0.0906 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3314 -0.1904 -0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5925 0.2737 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8496 -0.0560 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1094 0.3701 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3211 -0.2276 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2847 -1.4737 -1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7812 -1.2790 1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3432 0.4002 -1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3954 1.9670 0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0341 -0.7200 -1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5258 0.5521 1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3569 -0.1064 0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8160 -2.4670 1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5696 -1.9516 -1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9953 2.2689 -1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3825 -1.2697 -0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2488 0.3172 -1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5396 1.3547 0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6486 -0.2072 1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8305 2.0815 0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8960 -1.1340 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8122 0.4478 -1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1100 1.4492 0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1935 -0.1433 1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9963 0.1263 -0.4053 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 27 1 0 0 0 0
3 10 1 0 0 0 0
3 28 1 0 0 0 0
4 12 1 0 0 0 0
4 29 1 0 0 0 0
5 13 1 0 0 0 0
5 34 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 24 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 21 1 0 0 0 0
11 13 1 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 17 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 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]pentanamide
4.2 InChl
InChI=1S/C11H21NO6/c1-2-3-4-7(14)12-8-10(16)9(15)6(5-13)18-11(8)17/h6,8-11,13,15-17H,2-5H2,1H3,(H,12,14)/t6-,8-,9-,10-,11?/m1/s1
4.3 InChlKey
FNSCSLWWUFMYHX-FFLVSVRWSA-N
4.4 Canonical SMILES
CCCCC(=O)NC1C(C(C(OC1O)CO)O)O
4.5 lsomeric SMILES
CCCCC(=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
