3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
18 19 0 0 0 0 0 0 0999 V2000
0.6539 1.8588 0.1372 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6150 -2.1257 0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9902 -1.4274 -0.0874 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3908 0.1405 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9023 1.4268 -0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0457 -0.4642 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3481 -0.9309 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3115 0.8957 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6429 1.2934 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6473 0.3327 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2726 -0.9998 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5503 0.2743 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3250 -0.1812 -0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6307 2.2258 -0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7949 1.3177 -1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9060 2.3449 0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6930 0.6185 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0208 -1.7832 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
2 7 2 0 0 0 0
3 6 1 0 0 0 0
3 11 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
11 18 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2,3-dihydropyrano[3,2-b]pyridin-4-one
4.2 InChI
InChI=1S/C8H7NO2/c10-6-3-5-11-7-2-1-4-9-8(6)7/h1-2,4H,3,5H2
4.3 InChIKey
GKRJJPIVURFTGT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COC2=C(C1=O)N=CC=C2
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)