3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
21 21 0 1 0 0 0 0 0999 V2000
-2.3813 1.8241 0.0076 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5666 0.4780 1.2234 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0665 -0.2007 0.0135 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5804 -0.3236 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6058 0.5361 -1.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2151 0.8223 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0140 -1.5855 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6052 0.7063 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4041 -1.7014 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1997 -0.5555 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5168 -1.2012 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2700 0.0429 -2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7018 0.5364 -1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2731 1.5794 -1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2318 1.8133 0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5911 -2.4883 -0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2040 0.0121 2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2317 1.4396 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8671 -2.6839 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2814 -0.6595 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3170 1.5581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 21 1 0 0 0 0
2 3 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
7 9 2 0 0 0 0
7 16 1 0 0 0 0
8 10 2 0 0 0 0
9 10 1 0 0 0 0
9 19 1 0 0 0 0
10 20 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(1-aminoethyl)phenol
4.2 InChl
InChI=1S/C8H11NO/c1-6(9)7-3-2-4-8(10)5-7/h2-6,10H,9H2,1H3
4.3 InChlKey
WFRNDUQAIZJRPZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C1=CC(=CC=C1)O)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