3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 44 0 1 0 0 0 0 0999 V2000
-0.3727 -0.1098 1.7379 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6079 1.5252 -1.2754 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1340 -1.1445 -0.8419 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9000 -0.9436 -0.7199 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9078 0.0462 -0.1086 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1155 1.8583 -0.4270 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9638 -2.0587 1.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4856 -2.1898 -0.1648 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2849 0.7379 0.5831 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7195 0.0839 -0.3927 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7012 0.9816 0.0422 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0935 -0.2399 0.2227 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5294 -0.3018 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8818 0.9922 0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8067 0.6193 2.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3184 2.9134 -1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7967 -1.8257 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8082 3.0332 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7813 -1.0025 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5693 -2.4868 -1.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1864 -0.4882 -0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1484 1.7027 0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8494 0.7076 -1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2394 1.6878 0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9187 -0.8888 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2801 -0.8823 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4023 -0.9246 0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8521 0.6875 1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3363 1.5277 1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7611 -1.5555 -1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7789 -0.0525 3.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1383 1.4609 3.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8358 0.9701 2.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0890 3.4608 -0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3324 3.1082 -0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3129 3.2828 -2.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9652 3.6559 -0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2164 3.6007 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7838 2.7790 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8866 -3.0357 -1.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1238 -1.7344 -1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2829 -3.1944 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4211 0.1005 0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3047 0.1153 -1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8793 -1.3329 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 30 1 0 0 0 0
4 12 1 0 0 0 0
4 17 1 0 0 0 0
5 13 1 0 0 0 0
5 19 1 0 0 0 0
6 14 1 0 0 0 0
6 18 1 0 0 0 0
7 17 2 0 0 0 0
8 19 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
12 14 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 20 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3S,4R,5S)-5-acetyloxy-4-hydroxy-2,3,6-trimethoxyhexyl] acetate
4.2 InChl
InChI=1S/C13H24O8/c1-8(14)20-7-11(18-4)13(19-5)12(16)10(6-17-3)21-9(2)15/h10-13,16H,6-7H2,1-5H3/t10-,11-,12+,13+/m0/s1
4.3 InChlKey
OCLYKTNQKOGCEF-WUHRBBMRSA-N
4.4 Canonical SMILES
CC(=O)OC[C@@H]([C@H]([C@@H]([C@H](COC)OC(=O)C)O)OC)OC
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
