3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 44 0 1 0 0 0 0 0999 V2000
-0.8964 -1.8096 0.3150 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7186 1.3568 0.3638 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6404 -1.2565 -0.4588 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0875 1.7605 -0.4382 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7409 -0.3826 0.3873 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1535 -4.4179 -0.1338 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3904 2.7741 -1.4308 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7421 -0.2776 1.3203 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4650 2.1480 1.3754 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6647 -1.8736 -1.1162 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8797 0.3760 -0.2484 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3855 -1.0052 0.1683 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5663 0.5934 0.1972 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3896 -2.0938 -0.2388 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4501 -0.5943 -0.1838 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8157 -3.4676 0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8857 2.5121 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7417 -0.8377 0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0346 2.4437 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7605 -1.0908 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7830 3.4417 0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9816 -1.1666 -0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4867 3.6377 -0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0476 -0.7704 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9574 0.4539 -1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4893 -1.0304 1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5624 0.7281 1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2955 -2.1505 -1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5424 -0.6447 -1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7876 -3.7625 -0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8619 -3.4820 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1354 -5.2831 0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3289 3.6903 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9163 4.3647 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7615 2.9766 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9648 -0.6486 -1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8591 -0.8322 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0520 -2.2475 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6388 4.3020 -0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2399 4.1851 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9346 3.3128 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2639 0.2968 0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8623 -1.3332 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9802 -1.0585 1.5690 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 17 1 0 0 0 0
3 12 1 0 0 0 0
3 18 1 0 0 0 0
4 13 1 0 0 0 0
4 19 1 0 0 0 0
5 15 1 0 0 0 0
5 20 1 0 0 0 0
6 16 1 0 0 0 0
6 32 1 0 0 0 0
7 17 2 0 0 0 0
8 18 2 0 0 0 0
9 19 2 0 0 0 0
10 20 2 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 14 1 0 0 0 0
12 26 1 0 0 0 0
13 15 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 21 1 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
4.2 InChl
InChI=1S/C14H20O10/c1-6(16)20-11-10(5-15)24-14(23-9(4)19)13(22-8(3)18)12(11)21-7(2)17/h10-15H,5H2,1-4H3/t10-,11-,12+,13-,14-/m1/s1
4.3 InChlKey
FEQXFAYSNRWXDW-RKQHYHRCSA-N
4.4 Canonical SMILES
CC(=O)OC1C(OC(C(C1OC(=O)C)OC(=O)C)OC(=O)C)CO
4.5 lsomeric SMILES
CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)CO
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
