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
2.1124 -1.7254 -0.6294 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8951 1.7476 0.6020 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5089 0.3268 0.4994 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0482 0.1563 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3914 -0.3295 -0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6474 1.1053 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6224 -0.9524 0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0135 0.9458 -0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9886 -1.1118 0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6840 -0.1627 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7504 -0.1401 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4551 -0.2023 -0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1886 0.0927 -1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1524 1.9703 -0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0941 -1.6997 1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8952 1.8156 0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4298 2.1664 1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5545 1.6823 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5109 -1.9750 0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7474 -0.2875 -0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6812 -2.1076 -1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 21 1 0 0 0 0
2 3 1 0 0 0 0
2 16 1 0 0 0 0
2 17 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
6 8 1 0 0 0 0
6 14 1 0 0 0 0
7 9 2 0 0 0 0
7 15 1 0 0 0 0
8 10 2 0 0 0 0
8 18 1 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
(2S)-2-amino-2-phenylethanol
4.2 InChl
InChI=1S/C8H11NO/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/t8-/m1/s1
4.3 InChlKey
IJXJGQCXFSSHNL-MRVPVSSYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(CO)N
4.5 lsomeric SMILES
C1=CC=C(C=C1)[C@@H](CO)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