3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
18 18 0 0 0 0 0 0 0999 V2000
0.0416 0.0000 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3774 0.0000 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8098 -1.1731 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8097 1.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1760 1.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1758 -1.2733 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0757 -0.7256 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0757 0.7257 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5210 -2.2098 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5208 2.2099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8212 1.3036 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8186 1.3052 -0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5889 2.1925 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8203 -1.3039 -0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8191 -1.3054 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5886 -2.1926 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9679 -1.3308 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9678 1.3310 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 7 2 0 0 0 0
3 9 1 0 0 0 0
4 8 2 0 0 0 0
4 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 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
5-propan-2-ylidenecyclopenta-1,3-diene
4.2 InChl
InChI=1S/C8H10/c1-7(2)8-5-3-4-6-8/h3-6H,1-2H3
4.3 InChlKey
WXACXMWYHXOSIX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=C1C=CC=C1)C
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