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
0.0916 -0.7731 -0.0570 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3325 -1.2194 0.1546 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6897 0.3961 -0.3395 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1646 1.5452 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5606 1.0560 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0292 0.3038 0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4142 -0.4273 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8447 -0.8812 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8328 0.4481 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0562 1.6835 1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0755 2.4945 -0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8535 1.2725 -1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2902 1.4628 0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8805 0.1868 1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5988 1.2266 0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0259 -0.8130 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3378 -1.8294 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8158 -0.9055 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 7 1 0 0 0 0
2 7 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S)-5-ethyloxolan-2-one
4.2 InChl
InChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3/t5-/m0/s1
4.3 InChlKey
JBFHTYHTHYHCDJ-YFKPBYRVSA-N
4.4 Canonical SMILES
CC[C@H]1CCC(=O)O1
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