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
-0.5579 -1.9831 0.6126 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1069 1.6469 0.9443 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3449 1.4939 -0.5447 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9052 -0.8392 0.1603 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2811 -2.0415 2.1075 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9688 -1.0702 -0.4114 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1073 2.2427 -1.0509 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2009 1.9110 0.7660 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1922 -2.2493 -1.6470 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2189 -1.2403 0.0836 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6186 0.4460 0.3511 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9105 0.4921 0.3778 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1501 -0.7777 1.1099 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4958 -0.8563 -0.0369 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8648 -2.0104 0.7436 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6617 -0.9305 0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8401 2.4561 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5109 2.1241 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6373 -1.5837 -0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2847 3.6726 0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8404 3.1411 -1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2956 -1.2189 -0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0956 -1.4712 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4691 -1.3542 -2.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9089 0.3606 -0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2338 0.7583 1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9313 -0.6827 2.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2621 -0.9780 -1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2080 -2.9519 0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9908 -1.8336 1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1817 -0.0603 1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2338 -2.9670 2.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4125 4.2320 1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8705 4.3161 0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9136 3.3759 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9792 2.6454 -2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7705 3.6505 -1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0413 3.8843 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4128 -0.4283 -0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6744 -2.0665 -1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2796 -1.8551 0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9375 -2.2404 -2.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5318 -1.4677 -2.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0970 -0.4559 -2.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 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 14 1 0 0 0 0
4 19 1 0 0 0 0
5 15 1 0 0 0 0
5 32 1 0 0 0 0
6 16 1 0 0 0 0
6 22 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 22 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 16 1 0 0 0 0
13 27 1 0 0 0 0
14 15 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 23 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 24 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)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C14H20O10/c1-6(15)20-5-10-11(21-7(2)16)12(22-8(3)17)13(14(19)24-10)23-9(4)18/h10-14,19H,5H2,1-4H3/t10-,11-,12+,13-,14?/m1/s1
4.3 InChlKey
IEOLRPPTIGNUNP-RQICVUQASA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)O)OC(=O)C)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)OC(=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
