3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 20 0 0 0 0 0 0 0999 V2000
1.6233 -0.0018 -0.8337 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1253 0.0039 1.4527 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7876 0.0015 0.4503 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2991 -0.0015 -0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4152 0.0004 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3790 1.2069 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3798 -1.2090 -0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7362 1.2079 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7370 -1.2080 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4782 0.0002 0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9090 -0.0004 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1438 2.1511 -0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1424 -2.1539 -0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2535 2.1562 0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2549 -2.1556 0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2796 0.8774 0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2803 -0.8736 0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1096 -0.8975 -0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5647 -0.0044 0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1120 0.8999 -0.7542 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 10 2 0 0 0 0
3 5 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 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 18 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-aminophenyl) acetate
4.2 InChl
InChI=1S/C8H9NO2/c1-6(10)11-8-4-2-7(9)3-5-8/h2-5H,9H2,1H3
4.3 InChlKey
QVJWBJWRAPJXNM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC1=CC=C(C=C1)N
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