3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
21 21 0 1 0 0 0 0 0999 V2000
2.1170 1.7269 -0.6234 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8889 -1.7515 0.6076 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5099 -0.3297 0.4956 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0489 -0.1571 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3883 0.3292 -0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6200 0.9512 0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6485 -1.1041 -0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9862 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
-2.6836 0.1655 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7525 0.1400 1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1773 -0.0860 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4527 0.1947 -0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0903 1.6970 1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1545 -1.9688 -0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4244 -2.1621 1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8893 -1.8229 0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5071 1.9753 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5570 -1.6776 -1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7472 0.2917 -0.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6834 2.1106 -1.3144 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. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R)-2-amino-2-phenylethanol
4.2 InChI
InChI=1S/C8H11NO/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/t8-/m0/s1
4.3 InChIKey
IJXJGQCXFSSHNL-QMMMGPOBSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(CO)N
4.5 Isomeric SMILES
C1=CC=C(C=C1)[C@H](CO)N
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)