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
4.2210 0.0115 -0.0881 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6199 0.0248 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7846 0.0455 0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8325 -0.0045 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2954 1.2215 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2914 -1.1918 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6423 1.2019 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6383 -1.2113 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3137 -0.0145 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7786 -0.1277 -1.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1843 0.0446 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9503 0.1261 1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7860 2.1778 0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7789 -2.1331 0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1684 2.1337 -0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1614 -2.1583 -0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7555 -0.1739 -1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2670 0.7327 -2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2929 -1.0380 -1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3624 -0.0298 -0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2082 0.1166 1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 3 1 0 0 0 0
2 5 2 0 0 0 0
2 6 1 0 0 0 0
3 4 2 0 0 0 0
3 12 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 13 1 0 0 0 0
6 8 2 0 0 0 0
6 14 1 0 0 0 0
7 9 2 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
9 20 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 21 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-2-methyl-3-phenylprop-2-enal
4.2 InChl
InChI=1S/C10H10O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-8H,1H3/b9-7+
4.3 InChlKey
VLUMOWNVWOXZAU-VQHVLOKHSA-N
4.4 Canonical SMILES
CC(=CC1=CC=CC=C1)C=O
4.5 lsomeric SMILES
C/C(=C\C1=CC=CC=C1)/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