3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
19 19 0 0 0 0 0 0 0999 V2000
1.9770 1.7194 0.8149 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9271 -1.7794 -0.8066 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3276 -0.6425 0.2077 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1052 0.6693 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0900 -0.6576 0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3927 1.3895 -0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3448 -1.4240 0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0946 1.3412 -0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1414 -1.2626 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2731 0.6467 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0970 0.7914 -1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2304 2.3213 -0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0676 -0.8529 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1423 -2.3482 0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1233 2.3766 -0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2220 -2.2963 0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2357 1.1255 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8095 2.1856 0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7396 -2.2764 -0.6110 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 7 1 0 0 0 0
2 19 1 0 0 0 0
3 9 2 0 0 0 0
3 10 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 10 2 0 0 0 0
8 15 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
[3-(hydroxymethyl)pyridin-4-yl]methanol
4.2 InChI
InChI=1S/C7H9NO2/c9-4-6-1-2-8-3-7(6)5-10/h1-3,9-10H,4-5H2
4.3 InChIKey
UOBHUUYYDVWYLI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CN=CC(=C1CO)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)