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
2.1170 1.7268 -0.6233 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8888 -1.7515 0.6077 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5098 -0.3297 0.4956 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0489 -0.1570 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3884 0.3291 -0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6201 0.9511 0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6484 -1.1040 -0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9863 1.1124 0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0146 -0.9428 -0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6835 0.1655 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7523 0.1400 1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1775 -0.0861 -1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4527 0.1946 -0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0903 1.6969 1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1545 -1.9686 -0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4242 -2.1620 1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8892 -1.8229 0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5073 1.9752 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5570 -1.6776 -1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7471 0.2916 -0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6835 2.1105 -1.3142 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
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
4.3 InChlKey
IJXJGQCXFSSHNL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(CO)N
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