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
1.4865 0.0467 0.8501 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8388 -1.7436 -0.0849 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0526 -0.2399 -1.4031 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1906 0.2294 0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6704 -0.8644 0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2769 1.5109 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9986 -0.6766 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6051 1.6987 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4659 0.6050 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3644 -0.1893 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7615 -0.3769 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3004 -1.8608 0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3882 2.3674 0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9689 2.6965 -0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4995 0.7576 -0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0864 0.5253 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4363 -0.5543 -0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7972 -1.2430 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3497 -2.5505 0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 10 1 0 0 0 0
2 7 1 0 0 0 0
2 19 1 0 0 0 0
3 10 2 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
5 7 2 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
8 9 2 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3-hydroxyphenyl) acetate
4.2 InChl
InChI=1S/C8H8O3/c1-6(9)11-8-4-2-3-7(10)5-8/h2-5,10H,1H3
4.3 InChlKey
ZZPKZRHERLGEKA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC1=CC=CC(=C1)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