3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 20 0 0 0 0 0 0 0999 V2000
1.0948 1.4967 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2219 -1.3657 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2708 0.0228 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7934 0.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6961 -0.7371 1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6970 -0.7367 -1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2426 -0.5831 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2606 1.5903 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3930 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7655 -0.2051 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8209 0.9744 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2184 -1.7215 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7808 -0.8879 1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4213 -0.1808 2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4227 -0.1801 -2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7817 -0.8874 -1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2194 -1.7211 -1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1829 -1.6623 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6605 2.5938 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4806 0.6359 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 10 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 11 1 0 0 0 0
4 7 1 0 0 0 0
4 8 2 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 9 2 0 0 0 0
7 18 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
10 20 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-propan-2-ylfuran-2-carbaldehyde
4.2 InChl
InChI=1S/C8H10O2/c1-6(2)7-3-8(4-9)10-5-7/h3-6H,1-2H3
4.3 InChlKey
RNFIHRJWAKWIEM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=COC(=C1)C=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