3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 46 0 1 0 0 0 0 0999 V2000
0.6471 -2.1430 -0.6313 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6267 1.0935 0.4819 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8894 1.4933 -0.9538 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9528 -0.9960 0.3956 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7082 -0.5580 1.7432 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6341 2.7250 -1.1537 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8272 2.1332 1.0581 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2107 -0.9205 -0.0877 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9644 -1.3659 -0.3091 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1577 -3.6648 -0.4064 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0591 0.1615 -0.4406 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5429 -1.2457 -0.0642 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4673 0.2610 -0.3755 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1218 -0.8942 -1.1359 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7571 -2.3224 -0.8326 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6395 -0.8841 -0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9236 -1.0095 0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8619 2.3429 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5621 2.3392 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3217 -1.2112 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4543 3.2065 1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9418 3.5859 -0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2863 -1.0022 0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4656 -1.1245 2.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4022 0.3855 -1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3779 -1.3792 1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7362 0.1896 0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8963 -0.8257 -2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9648 -2.2455 -1.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0638 -1.7475 -1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0706 0.0342 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2638 -1.6647 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1525 -3.7964 -0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6682 -4.3553 -0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5562 -0.4274 -0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0331 -1.1601 0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4135 -2.1905 -0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7523 3.2957 1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6458 4.2050 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4020 2.7795 1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5824 3.3322 -1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4973 4.2494 -0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0418 4.1053 -1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0307 -2.0643 2.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5331 -1.1238 2.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9963 -0.2736 2.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 19 1 0 0 0 0
4 16 1 0 0 0 0
4 23 1 0 0 0 0
5 17 2 0 0 0 0
6 18 2 0 0 0 0
7 19 2 0 0 0 0
8 23 2 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 32 1 0 0 0 0
10 15 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 15 1 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-aminooxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C14H22N2O8/c1-6(17)16-11-13(23-9(4)20)12(22-8(3)19)10(24-14(11)15)5-21-7(2)18/h10-14H,5,15H2,1-4H3,(H,16,17)/t10-,11-,12-,13-,14-/m1/s1
4.3 InChlKey
DKGKXBJJPLBTOQ-DHGKCCLASA-N
4.4 Canonical SMILES
CC(=O)NC1C(C(C(OC1N)COC(=O)C)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1N)COC(=O)C)OC(=O)C)OC(=O)C
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
