3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
16 16 0 0 0 0 0 0 0999 V2000
-2.1572 0.1619 -0.1337 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6755 0.2763 0.4210 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6650 -0.1505 0.0694 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9022 -0.3314 -0.3260 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2132 -1.2858 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0624 1.1161 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6003 -1.0581 0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3344 1.2715 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3022 -1.4090 -1.3290 H 1 0 0 0 0 0 0 0 0 0 0 0
0.1946 -2.2182 0.1704 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.0077 1.1377 -1.4669 H 1 0 0 0 0 0 0 0 0 0 0 0
0.6710 1.9739 -0.0575 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.5709 -1.0355 1.4509 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.2703 -1.8717 0.0587 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.2988 1.3629 1.3183 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.8077 2.1773 -0.1664 H 1 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 4 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 8 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 15 1 0 0 0 0
8 16 1 0 0 0 0
M ISO 8 9 2 10 2 11 2 12 2 13 2 14 2 15 2 16 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2,2,3,3,5,5,6,6-octadeuterio-4-nitrosomorpholine
4.2 InChI
InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2/i1D2,2D2,3D2,4D2
4.3 InChIKey
ZKXDGKXYMTYWTB-SVYQBANQSA-N
4.4 Canonical SMILES
C1COCCN1N=O
4.5 Isomeric SMILES
[2H]C1(C(OC(C(N1N=O)([2H])[2H])([2H])[2H])([2H])[2H])[2H]
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)