3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 20 0 1 0 0 0 0 0999 V2000
-0.8823 -2.7858 -0.1389 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.9642 -0.4657 1.7153 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0880 0.8385 0.2485 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6187 0.0943 -1.9073 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1788 -0.3850 -0.5868 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2244 0.0179 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2296 -0.9236 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5158 1.3800 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1585 0.0739 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5261 -0.5033 0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8124 1.8003 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8176 0.8587 0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3224 -1.4665 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2522 2.1309 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3227 -1.2223 0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0394 2.8607 0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0275 -0.3165 -2.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5628 -0.2432 -2.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8271 1.1861 0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6344 -0.1570 2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
2 9 1 0 0 0 0
2 20 1 0 0 0 0
3 9 2 0 0 0 0
4 5 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
7 10 2 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 12 2 0 0 0 0
11 16 1 0 0 0 0
12 19 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-amino-2-(2-bromophenyl)acetic acid
4.2 InChl
InChI=1S/C8H8BrNO2/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)/t7-/m1/s1
4.3 InChlKey
PTWAPNNQAOAJDI-SSDOTTSWSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)[C@H](C(=O)O)N)Br
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