3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 51 0 1 0 0 0 0 0999 V2000
-1.3847 0.6531 0.2405 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3332 -1.0863 0.3803 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0553 -2.6313 -0.5028 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0419 1.7330 -0.4245 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4669 2.7960 0.3398 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7118 -0.7181 -0.2696 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2335 -3.4560 1.3052 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0265 3.1605 1.3917 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1032 3.3198 -1.2047 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0742 -2.3005 0.7192 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1894 -0.5185 -0.2600 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0314 -1.3546 0.1245 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0267 0.9352 0.1841 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3239 -0.6621 -0.3142 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3343 1.4943 -0.2305 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5597 -1.4193 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5338 -0.6817 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7187 -3.5939 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4483 2.8196 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3931 3.6069 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6171 -1.6424 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7302 -4.8754 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9165 -1.2700 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5106 3.5576 -0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4227 4.9320 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0397 -0.4249 -0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2968 -2.3730 -0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3185 -0.5792 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0571 -1.4633 1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1301 0.9635 1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3746 -0.5835 -1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3787 1.5727 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5722 -2.4351 -0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5695 -1.4698 1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4212 -0.6271 -1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8420 0.2965 0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8622 -1.7455 1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2948 -5.2127 -0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2575 -5.6429 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2535 -4.7283 -1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1101 3.9052 -1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8315 4.4274 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3738 2.9062 -0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4416 5.4087 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7113 4.7928 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1595 5.5806 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9911 -0.3750 -1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9948 -0.8740 -0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9810 0.5762 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0747 -3.0539 -0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0921 -2.3080 -1.8487 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 23 1 0 0 0 0
7 18 2 0 0 0 0
8 19 2 0 0 0 0
9 20 2 0 0 0 0
10 23 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 21 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 22 1 0 0 0 0
19 24 1 0 0 0 0
20 25 1 0 0 0 0
21 27 2 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 26 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5R,6S)-3,5,6-triacetyloxy-4-prop-2-enoxyoxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C17H24O10/c1-6-7-22-15-14(24-10(3)19)13(8-23-9(2)18)27-17(26-12(5)21)16(15)25-11(4)20/h6,13-17H,1,7-8H2,2-5H3/t13-,14-,15+,16-,17-/m1/s1
4.3 InChlKey
OIMJIPHVXXKVLL-NQNKBUKLSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)OC(=O)C)OC(=O)C)OCC=C)OC(=O)C
4.5 lsomeric SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)C)OC(=O)C)OCC=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
