3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
21 21 0 0 0 0 0 0 0999 V2000
-4.1598 0.0013 -0.2635 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6911 0.0074 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5400 -1.1895 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5533 1.1873 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9715 -0.7674 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9700 0.7617 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6710 -0.0009 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7969 0.0045 -0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0982 -0.0044 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6214 0.0183 -1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2589 -2.1066 -0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4472 -1.3850 1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4852 1.3450 1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2670 2.1225 -0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2771 -1.1572 -1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6742 -1.1588 0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7091 1.1843 0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2199 1.1132 -1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7263 -0.0112 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7962 0.0152 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0638 -0.0161 1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 8 2 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-cyclopentylprop-2-enal
4.2 InChl
InChI=1S/C8H12O/c9-7-3-6-8-4-1-2-5-8/h3,6-8H,1-2,4-5H2/b6-3+
4.3 InChlKey
STNAQNGWDXASLM-ZZXKWVIFSA-N
4.4 Canonical SMILES
C1CCC(C1)C=CC=O
4.5 lsomeric SMILES
C1CCC(C1)/C=C/C=O
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