3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
19 19 0 0 0 0 0 0 0999 V2000
-1.0479 2.3163 0.0278 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4695 -0.4065 0.2576 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3458 0.0243 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3444 0.9854 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6775 -1.3305 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6745 0.5914 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0077 -1.7243 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0505 0.4098 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0062 -0.7633 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1102 -0.3134 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4737 0.2107 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0699 -2.1075 -0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4633 1.3287 0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2670 -2.7790 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2230 1.3689 -0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0419 -1.0701 0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0229 -1.2664 0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8686 2.8243 0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5467 1.1883 -0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 18 1 0 0 0 0
2 11 2 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
3 8 1 0 0 0 0
4 6 2 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
7 9 2 0 0 0 0
7 14 1 0 0 0 0
8 10 2 0 0 0 0
8 15 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
11 19 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(2-hydroxyphenyl)prop-2-enal
4.2 InChl
InChI=1S/C9H8O2/c10-7-3-5-8-4-1-2-6-9(8)11/h1-7,11H/b5-3+
4.3 InChlKey
BSDNZCQPDVTDET-HWKANZROSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C=CC=O)O
4.5 lsomeric SMILES
C1=CC=C(C(=C1)/C=C/C=O)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