3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
17 17 0 0 0 0 0 0 0999 V2000
1.4148 0.0019 0.2432 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4683 -0.0020 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7175 1.2528 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7139 -1.2547 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7408 1.2104 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7441 -1.2084 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4775 -0.0034 0.2107 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.5785 -0.0023 -1.3067 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.2090 2.1403 -0.1951 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.7609 1.3435 1.3120 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.7569 -1.3452 1.3122 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.2031 -2.1436 -0.1945 H 1 0 0 0 0 0 0 0 0 0 0 0
0.8004 1.2682 -1.3268 H 1 0 0 0 0 0 0 0 0 0 0 0
1.2647 2.0872 0.1628 H 1 0 0 0 0 0 0 0 0 0 0 0
0.8036 -1.2657 -1.3271 H 1 0 0 0 0 0 0 0 0 0 0 0
1.2704 -2.0838 0.1622 H 1 0 0 0 0 0 0 0 0 0 0 0
2.3798 0.0032 -0.0860 H 1 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
1 17 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
M ISO 8 7 2 8 2 9 2 10 2 11 2 12 2 13 2 14 2
M ISO 3 15 2 16 2 17 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1,2,2,3,3,4,4,5,5,6,6-undecadeuteriopiperidine
4.2 InChI
InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2/i1D2,2D2,3D2,4D2,5D2/hD
4.3 InChIKey
NQRYJNQNLNOLGT-KTIYLIMOSA-N
4.4 Canonical SMILES
C1CCNCC1
4.5 Isomeric SMILES
[2H]C1(C(C(N(C(C1([2H])[2H])([2H])[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)