3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
-1.1926 -1.2165 0.6205 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6325 1.5680 0.2761 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3080 0.3579 2.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7874 -3.2116 1.5190 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9083 3.5652 -0.6311 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4726 0.9087 -0.2278 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8567 -0.5167 -0.5979 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6917 0.9917 0.7777 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0290 -0.5439 -1.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9944 0.3882 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5059 -1.9493 -1.7109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7444 -2.4577 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3379 -2.8504 -0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2710 -0.9572 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9186 1.1778 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7211 2.9022 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4718 -1.5131 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1193 0.6221 -0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3960 -0.7235 -0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9825 3.4582 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1529 1.3900 -1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0011 -1.0326 -1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8695 2.0411 1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7122 -0.1552 -2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8767 0.0604 -1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0040 -2.2366 -2.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6984 -3.8668 -0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5694 -1.5970 1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7129 2.2266 -0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5293 0.7609 2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6869 -2.5610 0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8387 1.2367 -1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3308 -1.1563 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8481 2.9537 0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0495 4.5258 0.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9708 3.3340 1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 6 1 0 0 0 0
2 16 1 0 0 0 0
3 8 1 0 0 0 0
3 30 1 0 0 0 0
4 12 2 0 0 0 0
5 16 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 13 2 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
13 27 1 0 0 0 0
14 17 1 0 0 0 0
14 28 1 0 0 0 0
15 18 2 0 0 0 0
15 29 1 0 0 0 0
16 20 1 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 19 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S)-2-hydroxy-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate
4.2 InChl
InChI=1S/C15H16O5/c1-10(16)19-15(12-8-5-9-13(17)20-12)14(18)11-6-3-2-4-7-11/h2-7,9,12,14-15,18H,8H2,1H3/t12-,14-,15+/m0/s1
4.3 InChlKey
ZBNYDADZMLZTAX-AEGPPILISA-N
4.4 Canonical SMILES
CC(=O)O[C@H]([C@@H]1CC=CC(=O)O1)[C@H](C2=CC=CC=C2)O
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
