3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 1 0 0 0 0 0999 V2000
-0.3066 -0.5067 1.2507 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7116 0.3027 -1.0715 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2966 -1.7621 -1.4026 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5250 2.1390 -0.0556 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9193 -0.9090 -1.0501 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7116 -0.7760 1.3592 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1720 -1.6785 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4350 -0.5494 -1.2035 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1002 0.1673 0.0524 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5514 0.4968 1.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5902 0.2550 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9543 1.0531 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3423 -0.7621 0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2283 1.3542 -0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7347 -0.6800 0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6207 1.4363 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3738 0.4193 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2439 -1.5211 -1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8394 -1.2950 2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6082 -2.6178 0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2367 -1.9141 0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2882 0.0831 -2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3006 1.1865 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0178 1.2858 1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4914 0.2842 1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1468 -1.5303 -1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8731 -1.6363 1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6531 2.1521 -0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3216 -1.4732 1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1185 2.2918 -0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4580 0.4828 0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 5 1 0 0 0 0
2 12 1 0 0 0 0
3 8 1 0 0 0 0
3 26 1 0 0 0 0
4 12 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 16 2 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,5R,7S,8S)-8-hydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
4.2 InChl
InChI=1S/C13H14O4/c14-11-7-9-6-10(17-11)12(15)13(16-9)8-4-2-1-3-5-8/h1-5,9-10,12-13,15H,6-7H2/t9-,10-,12+,13+/m1/s1
4.3 InChlKey
ZPVLUTBGTWEMGV-AAXDQBDMSA-N
4.4 Canonical SMILES
C1[C@@H]2CC(=O)O[C@H]1[C@@H]([C@@H](O2)C3=CC=CC=C3)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
