3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
18 20 0 1 0 0 0 0 0999 V2000
-0.7723 1.1985 0.9063 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4695 1.2036 -1.0153 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0780 -1.5620 -0.0887 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4174 -0.8477 -0.1594 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3300 0.3223 1.1223 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0993 -1.0103 0.5161 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3240 0.7809 0.0803 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0909 -0.5472 -0.5609 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8559 0.9626 -0.5116 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0343 -0.5007 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6986 0.2795 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5358 -1.7113 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9720 1.6142 0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8905 -0.9848 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6157 1.5848 -0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3667 -0.5238 -1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8819 -0.6970 0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0161 -0.4469 -0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
2 7 1 0 0 0 0
2 9 1 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
4 8 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,5,8-trioxatricyclo[4.2.1.03,7]nonan-9-ol
4.2 InChl
InChI=1S/C6H8O4/c7-3-5-4-2(1-8-5)9-6(3)10-4/h2-7H,1H2
4.3 InChlKey
XOTJGHCMZOLIPX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2C3C(O1)C(C(O2)O3)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