3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
19 19 0 0 0 0 0 0 0999 V2000
1.8979 1.9744 0.7358 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6880 -2.1082 -0.7388 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0923 -1.2928 0.4412 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1570 0.6679 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0721 -0.6450 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4649 1.3397 -0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0295 1.3608 -0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3140 -1.4381 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2474 0.7284 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2247 -0.5872 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2455 0.6610 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3653 2.1115 -1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0193 2.3931 -0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1538 -0.8442 0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1199 -2.2035 1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1847 1.2490 -0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1476 -1.1253 0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1399 2.4361 1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8835 -2.4447 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 18 1 0 0 0 0
2 8 1 0 0 0 0
2 19 1 0 0 0 0
3 5 1 0 0 0 0
3 10 2 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
10 17 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[2-(hydroxymethyl)pyridin-3-yl]methanol
4.2 InChI
InChI=1S/C7H9NO2/c9-4-6-2-1-3-8-7(6)5-10/h1-3,9-10H,4-5H2
4.3 InChIKey
DFTLQVHYDAMGCG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(N=C1)CO)CO
4.5 Isomeric SMILES
-
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)