3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
18 18 0 1 0 0 0 0 0999 V2000
0.7455 1.1666 -0.2014 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5028 0.2058 1.5458 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5122 -0.4767 -0.3053 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2653 0.2030 0.1381 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3126 -1.1526 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7806 -0.9541 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9958 0.4833 -0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5542 0.5246 -0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1894 -1.3429 -1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1121 -1.9928 0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9788 -1.0678 1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4305 -1.6523 -0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7720 0.9811 0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2654 0.5486 -1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3949 0.5702 -1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9523 1.4914 -0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1148 -0.4015 1.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3255 -0.2463 -0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 7 1 0 0 0 0
2 4 1 0 0 0 0
2 17 1 0 0 0 0
3 8 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-(hydroxymethyl)oxolan-2-ol
4.2 InChl
InChI=1S/C5H10O3/c6-4-5(7)2-1-3-8-5/h6-7H,1-4H2/t5-/m1/s1
4.3 InChlKey
VZKIEJBXBMKQCK-RXMQYKEDSA-N
4.4 Canonical SMILES
C1C[C@@](OC1)(CO)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