3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
16 16 0 0 0 0 0 0 0999 V2000
1.4274 0.0012 0.2288 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4330 -0.0013 -0.2312 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7278 -1.2016 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7328 -1.2036 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7301 1.2004 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7306 1.2050 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7881 -1.2758 1.3191 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.2322 -2.0841 -0.1828 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.7906 1.2747 1.3191 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.2360 2.0818 -0.1832 H 1 0 0 0 0 0 0 0 0 0 0 0
1.2382 -2.0829 0.1896 H 1 0 0 0 0 0 0 0 0 0 0 0
0.7936 -1.2820 -1.3174 H 1 0 0 0 0 0 0 0 0 0 0 0
1.2345 2.0849 0.1899 H 1 0 0 0 0 0 0 0 0 0 0 0
0.7914 1.2835 -1.3173 H 1 0 0 0 0 0 0 0 0 0 0 0
2.3807 0.0020 -0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3829 -0.0023 0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 6 1 0 0 0 0
1 15 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 16 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
M ISO 8 7 2 8 2 9 2 10 2 11 2 12 2 13 2 14 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2,2,3,3,5,5,6,6-octadeuteriopiperazine
4.2 InChI
InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2/i1D2,2D2,3D2,4D2
4.3 InChIKey
GLUUGHFHXGJENI-SVYQBANQSA-N
4.4 Canonical SMILES
C1CNCCN1
4.5 Isomeric SMILES
[2H]C1(C(NC(C(N1)([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)