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
-3.3858 -0.0293 0.5269 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6740 -0.0906 1.3906 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6189 0.0298 -0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0577 0.0504 -0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0487 -1.1872 -0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0592 1.2270 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3944 -1.2069 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4049 1.2072 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0725 -0.0097 0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0148 0.0094 0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2912 -0.8005 -1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2813 0.9545 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4690 -2.1269 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4501 2.1816 -0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9030 -2.1616 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9277 2.1430 0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0836 0.0658 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6856 -0.9534 0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 18 1 0 0 0 0
2 10 2 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
3 6 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 12 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
10 17 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-hydroxyphenyl)acetaldehyde
4.2 InChl
InChI=1S/C8H8O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,6,10H,5H2
4.3 InChlKey
IPRPPFIAVHPVJH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CC=O)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