3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 1 0 0 0 0 0999 V2000
2.6062 -1.2916 0.3613 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6611 0.5635 1.4856 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4240 2.2533 0.3432 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7484 -1.1313 0.0588 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4613 0.9740 -0.5885 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1654 0.2306 -0.8878 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1235 -0.4997 -0.4317 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3039 -0.8046 -0.9571 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2268 -1.2987 0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4542 1.2524 0.2344 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6209 -0.8620 1.3116 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1772 0.5283 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5869 -0.2515 -1.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8570 1.7828 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5924 0.1805 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0897 -1.6260 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0024 0.7263 -1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4603 -1.1762 -1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9863 -1.6644 -1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5060 -1.1348 1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2357 -2.3697 0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3777 1.8001 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8599 -1.3267 2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0315 0.5239 -0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3368 -1.0462 -1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4102 0.1608 -2.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5676 2.5750 0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0764 -2.6840 0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4750 -1.5328 -1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7289 -1.0869 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 10 1 0 0 0 0
3 14 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 15 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,3S,7R,8R,9R)-9-methyl-2,4,10-trioxatricyclo[5.3.1.03,8]undec-5-ene-6-carboxylate
4.2 InChl
InChI=1S/C11H14O5/c1-5-9-6-3-8(15-5)16-11(9)14-4-7(6)10(12)13-2/h4-6,8-9,11H,3H2,1-2H3/t5-,6+,8+,9+,11+/m1/s1
4.3 InChlKey
QGBCGMGBGAHJIT-QQYGPLNESA-N
4.4 Canonical SMILES
C[C@@H]1[C@H]2[C@H]3C[C@@H](O1)O[C@@H]2OC=C3C(=O)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
