3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
18 18 0 0 0 0 0 0 0999 V2000
2.6691 0.2790 -0.4417 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6658 -0.1542 -0.0545 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9119 -0.3387 0.3133 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2362 0.1789 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3033 1.3463 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5935 -1.1335 -0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0852 1.1205 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1991 -1.2983 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1904 0.3188 -0.4345 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.4548 0.1463 1.1595 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.7327 2.2724 0.1875 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.2142 1.4766 -1.2972 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.2298 -1.9731 -0.0434 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.5223 -1.1640 -1.4402 H 1 0 0 0 0 0 0 0 0 0 0 0
0.7202 1.9637 0.0888 H 1 0 0 0 0 0 0 0 0 0 0 0
0.0162 1.1498 1.4882 H 1 0 0 0 0 0 0 0 0 0 0 0
0.2333 -2.2254 -0.1377 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.2879 -1.4282 1.3502 H 1 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
2 3 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
4 5 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 7 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
M ISO 8 9 2 10 2 11 2 12 2 13 2 14 2 15 2 16 2
M ISO 2 17 2 18 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2,2,3,3,4,4,5,5,6,6-decadeuterio-1-nitrosopiperidine
4.2 InChI
InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2/i1D2,2D2,3D2,4D2,5D2
4.3 InChIKey
UWSDONTXWQOZFN-YXALHFAPSA-N
4.4 Canonical SMILES
C1CCN(CC1)N=O
4.5 Isomeric SMILES
[2H]C1(C(C(N(C(C1([2H])[2H])([2H])[2H])N=O)([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)