3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
15 15 0 0 0 0 0 0 0999 V2000
1.3896 -0.0003 0.2446 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4262 0.0003 -0.2313 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7170 1.1990 0.2272 C 1 0 0 0 0 0 0 0 0 0 0 0
-0.7176 -1.1987 0.2272 C 1 0 0 0 0 0 0 0 0 0 0 0
0.7358 1.1767 -0.2338 C 1 0 0 0 0 0 0 0 0 0 0 0
0.7354 -1.1770 -0.2338 C 1 0 0 0 0 0 0 0 0 0 0 0
-0.7619 1.2492 1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2172 2.0892 -0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2181 -2.0887 -0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7626 -1.2490 1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8138 1.2186 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2699 2.0423 0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2691 -2.0428 0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8134 -1.2190 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3735 0.0006 0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 15 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
M ISO 4 3 13 4 13 5 13 6 13
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2,3,5,6-13C4)1,4-oxazinane
4.2 InChI
InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2/i1+1,2+1,3+1,4+1
4.3 InChIKey
YNAVUWVOSKDBBP-JCDJMFQYSA-N
4.4 Canonical SMILES
C1COCCN1
4.5 Isomeric SMILES
[13CH2]1[13CH2]O[13CH2][13CH2]N1
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)