3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
21 21 0 0 0 0 0 0 0999 V2000
-4.1776 1.1570 0.2888 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9073 -1.0503 -0.2190 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4613 0.4001 0.0811 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3236 -0.3030 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8162 0.9952 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2054 -1.3680 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0722 0.1636 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1904 1.2286 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5797 -1.1346 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1093 -0.5463 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0110 0.4071 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4437 0.0506 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1765 1.8557 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8399 -2.3866 0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5630 2.2439 -0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2567 -1.9727 0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4145 -1.5669 -0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7736 1.4340 0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8187 1.3414 -0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1016 -0.3713 0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1411 0.9740 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 21 1 0 0 0 0
2 12 2 0 0 0 0
3 7 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
6 9 2 0 0 0 0
6 14 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 15 1 0 0 0 0
9 16 1 0 0 0 0
10 11 2 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(4-aminophenyl)prop-2-enoic acid
4.2 InChl
InChI=1S/C9H9NO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,10H2,(H,11,12)/b6-3+
4.3 InChlKey
JOLPMPPNHIACPD-ZZXKWVIFSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C=CC(=O)O)N
4.5 lsomeric SMILES
C1=CC(=CC=C1/C=C/C(=O)O)N
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