3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
-2.2808 -0.9976 0.5649 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7920 1.1690 0.3755 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3640 -2.2016 -0.4793 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8248 -0.7793 0.2862 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6638 1.9912 -0.4908 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1516 -0.9405 2.0066 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4374 -2.2657 -0.1168 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6375 -3.1565 1.1950 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0646 -0.1364 -1.5540 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8404 3.4114 1.3228 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4149 -0.9421 0.1895 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6583 -0.1817 -0.2822 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8677 -0.1658 -0.1247 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6140 1.2797 0.1556 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2760 1.9063 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6377 0.0256 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0219 -3.2252 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9613 -0.6803 -0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2967 -0.2065 -1.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0508 1.0669 0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1892 3.0405 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3688 0.6026 -1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1230 1.8760 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8839 -4.4778 -0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0961 -1.3476 0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2775 3.6916 -0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7819 1.6438 -0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4786 -1.0854 1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7062 -0.2514 -1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0428 -0.1414 -1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7484 1.2965 1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2227 2.9330 0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1403 1.9715 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9869 -1.0070 -1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5480 1.2687 1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8808 0.4233 -2.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4439 2.6877 1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1718 -4.7451 -0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4079 -5.2953 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3319 -4.3313 -1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2735 -0.8501 1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0030 -1.2708 -0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8672 -2.4054 0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0760 2.9708 -0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6932 4.5288 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8691 4.0752 -1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6161 2.2744 -0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 11 1 0 0 0 0
3 17 1 0 0 0 0
4 12 1 0 0 0 0
4 18 1 0 0 0 0
5 14 1 0 0 0 0
5 21 1 0 0 0 0
8 17 2 0 0 0 0
9 18 2 0 0 0 0
10 21 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 30 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 24 1 0 0 0 0
18 25 1 0 0 0 0
19 22 1 0 0 0 0
19 34 1 0 0 0 0
20 23 2 0 0 0 0
20 35 1 0 0 0 0
21 26 1 0 0 0 0
22 27 2 0 0 0 0
22 36 1 0 0 0 0
23 27 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,4R,5S,6R)-4,5-diacetyloxy-6-(benzenesulfonyl)oxan-3-yl] acetate
4.2 InChl
InChI=1S/C17H20O9S/c1-10(18)24-14-9-23-17(27(21,22)13-7-5-4-6-8-13)16(26-12(3)20)15(14)25-11(2)19/h4-8,14-17H,9H2,1-3H3/t14-,15+,16-,17+/m0/s1
4.3 InChlKey
GFOJLGABBDUSTF-VVLHAWIVSA-N
4.4 Canonical SMILES
CC(=O)O[C@H]1CO[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)S(=O)(=O)C2=CC=CC=C2
4.5 lsomeric SMILES
-
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
