3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
18 18 0 0 0 0 0 0 0999 V2000
-3.3896 -0.5268 -0.4061 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3958 -0.5253 0.4005 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4470 0.1403 -0.0455 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4455 0.1228 0.0467 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6907 0.1311 0.3709 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6891 0.1320 -0.3699 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7071 1.3370 -0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6932 1.3479 0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6916 -1.0849 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7086 -1.0740 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2421 2.2281 0.0408 H 1 0 0 0 0 0 0 0 0 0 0 0
0.6191 1.4283 -1.4066 H 1 0 0 0 0 0 0 0 0 0 0 0
1.2109 -1.9847 0.0460 H 1 0 0 0 0 0 0 0 0 0 0 0
0.6030 -1.1769 -1.4023 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.2196 2.2423 -0.0469 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.6056 1.4413 1.4038 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.2355 -1.9715 -0.0356 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.6195 -1.1629 1.4085 H 1 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
2 6 2 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
M ISO 8 11 2 12 2 13 2 14 2 15 2 16 2 17 2 18 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2,2,3,3,5,5,6,6-octadeuterio-1,4-dinitrosopiperazine
4.2 InChI
InChI=1S/C4H8N4O2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H2/i1D2,2D2,3D2,4D2
4.3 InChIKey
WNSYEWGYAFFSSQ-SVYQBANQSA-N
4.4 Canonical SMILES
C1CN(CCN1N=O)N=O
4.5 Isomeric SMILES
[2H]C1(C(N(C(C(N1N=O)([2H])[2H])([2H])[2H])N=O)([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)