3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
24 24 0 1 0 0 0 0 0999 V2000
1.4016 2.3093 -0.3368 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7708 -1.5117 -1.1595 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3738 -1.0044 0.3632 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7798 1.6556 0.0429 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6608 0.7642 0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7180 0.6856 -0.2150 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6705 0.1797 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6286 0.9853 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9038 -1.1672 0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3819 -0.6793 -0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8520 0.4296 -0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1272 -1.7226 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1013 -0.9243 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0165 0.2512 1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5031 1.8058 1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2934 0.9161 -1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1544 -1.7986 1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3883 2.5970 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1625 1.5100 0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6201 1.0397 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3215 -2.7767 0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0538 -1.3570 -0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1867 2.6983 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2127 -2.3864 -1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 23 1 0 0 0 0
2 10 1 0 0 0 0
2 24 1 0 0 0 0
3 10 2 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
8 11 2 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
12 13 2 0 0 0 0
12 21 1 0 0 0 0
13 22 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-amino-3-(2-hydroxyphenyl)propanoic acid
4.2 InChl
InChI=1S/C9H11NO3/c10-7(9(12)13)5-6-3-1-2-4-8(6)11/h1-4,7,11H,5,10H2,(H,12,13)/t7-/m0/s1
4.3 InChlKey
WRFPVMFCRNYQNR-ZETCQYMHSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)CC(C(=O)O)N)O
4.5 lsomeric SMILES
C1=CC=C(C(=C1)C[C@@H](C(=O)O)N)O
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