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
1.7271 -1.5966 -0.9966 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2133 -0.6209 -0.3958 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4506 -1.1874 0.4296 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2442 1.4946 -0.2358 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0624 1.0053 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0502 0.6553 -0.3537 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3513 0.5693 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1985 1.4425 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7695 -0.6940 0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5156 -0.7832 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5030 1.0403 -0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0739 -1.0962 0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9406 -0.2290 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0477 2.0908 0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3790 0.5639 1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6240 0.8245 -1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8660 2.4318 -0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1041 -1.3754 1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6352 1.4097 0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9823 2.4746 -0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1732 1.7199 -1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4029 -2.0874 0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0023 -2.5357 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3449 -1.5256 -0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 23 1 0 0 0 0
2 13 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 19 1 0 0 0 0
4 20 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 2 0 0 0 0
7 9 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
9 12 2 0 0 0 0
9 18 1 0 0 0 0
11 13 2 0 0 0 0
11 21 1 0 0 0 0
12 13 1 0 0 0 0
12 22 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid
4.2 InChl
InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1
4.3 InChlKey
OUYCCCASQSFEME-MRVPVSSYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CC(C(=O)O)N)O
4.5 lsomeric SMILES
C1=CC(=CC=C1C[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