3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 49 0 1 0 0 0 0 0999 V2000
-0.5845 0.9929 -0.0036 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2870 -1.1852 1.8831 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8843 -1.4147 -1.6974 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9356 0.2473 -0.0226 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0706 2.6235 0.2998 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2229 0.4585 -0.3053 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2799 -3.3649 1.3689 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0041 -1.8175 -2.9658 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6527 -1.2345 1.5981 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9166 -0.7613 0.6849 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0252 -1.0828 0.6668 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0844 -1.3370 -0.5143 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6519 0.3183 0.5993 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9621 -0.2133 -0.6848 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7892 1.3127 -0.1877 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3217 -0.6186 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3165 -2.3886 2.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2045 -1.6611 -2.8565 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3056 3.6035 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8418 -0.5713 0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0498 -2.3502 3.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1650 -1.7148 -4.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 0.2560 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1343 -0.5469 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6078 4.9399 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3364 1.4730 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8545 6.0372 0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7640 -1.8876 0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4365 -2.2934 -0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8005 0.7089 1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1019 0.1097 -1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0439 1.2915 -1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2507 -0.8202 0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6996 -1.5084 -0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5325 3.5631 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7649 3.4104 -0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5670 -3.3018 3.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3406 -2.2013 4.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7944 -1.5504 3.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6138 -1.9074 -4.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6813 -0.7562 -4.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8820 -2.5250 -3.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5387 0.4682 -0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9724 -0.9080 -1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8561 -1.2048 0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3516 1.2998 0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9145 2.3299 0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3837 1.6703 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0735 7.0105 0.9217 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 20 1 0 0 0 0
5 15 1 0 0 0 0
5 19 1 0 0 0 0
6 16 1 0 0 0 0
6 23 1 0 0 0 0
7 17 2 0 0 0 0
8 18 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
18 22 1 0 0 0 0
19 25 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 24 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 26 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 27 3 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-prop-2-ynoxyoxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C17H22O10/c1-6-7-22-17-16(26-12(5)21)15(25-11(4)20)14(24-10(3)19)13(27-17)8-23-9(2)18/h1,13-17H,7-8H2,2-5H3/t13-,14-,15+,16-,17-/m1/s1
4.3 InChlKey
HKGFUJKLPCRVFW-NQNKBUKLSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)OCC#C)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@@H](O1)OCC#C)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
