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
-0.0254 0.1830 1.7673 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0218 -0.9627 -1.6372 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4544 1.9869 -0.1258 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6685 -0.4764 0.7788 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6005 -2.0371 1.1249 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5325 1.5404 -0.5203 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5077 -2.4744 -2.4809 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0968 3.8560 -0.1071 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9317 -1.1407 -1.0377 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5387 -1.6071 3.1918 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5094 0.3507 -0.6362 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9713 -0.2321 -0.9255 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3815 1.1085 -0.4795 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4723 -1.0585 0.2634 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5658 0.9985 0.7242 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4481 -1.1147 1.4002 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9857 0.5747 0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3759 -2.1724 -2.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0863 3.2419 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7068 -0.3844 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5300 -2.1857 2.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7952 -3.1064 -2.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0846 3.7783 1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8132 1.3076 -0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5562 0.8019 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5664 -3.1806 1.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2575 2.4052 -1.8661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7753 -0.0044 -1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1390 1.5589 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7024 -2.0933 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6906 1.9731 1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9743 -1.4916 2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0043 -0.4043 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5971 0.5097 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5690 -3.9334 -2.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9941 -3.5034 -1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6765 -2.5873 -2.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7450 4.7504 1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1708 3.0974 2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0527 3.9062 0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5055 1.0157 1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2212 1.6711 -0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5986 0.5783 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3049 -3.3002 2.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0774 -2.8208 0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0957 -4.1490 1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2790 2.2060 -2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2451 3.3600 -1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6034 2.4426 -2.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 19 1 0 0 0 0
4 14 1 0 0 0 0
4 20 1 0 0 0 0
5 16 1 0 0 0 0
5 21 1 0 0 0 0
6 17 1 0 0 0 0
6 24 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 21 2 0 0 0 0
11 24 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
20 25 1 0 0 0 0
21 26 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 27 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
27 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,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3/t12-,13-,14+,15-,16-/m1/s1
4.3 InChlKey
LPTITAGPBXDDGR-IBEHDNSVSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)OC(=O)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)OC(=O)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
