3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
17 16 0 0 0 0 0 0 0999 V2000
2.0482 -0.0089 -0.0743 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5032 0.2571 0.9569 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4059 0.0004 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9215 0.2006 0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5228 -1.4368 -0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5378 0.9876 -1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9917 1.2192 1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9989 -0.4975 1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2675 -1.6599 -1.2388 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.4839 -1.6016 -1.0145 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.4433 -2.1669 0.3005 H 1 0 0 0 0 0 0 0 0 0 0 0
0.2462 0.8240 -1.9008 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.5027 0.8802 -1.6625 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.4558 2.0258 -0.8103 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.3998 0.1522 0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4649 1.2231 1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8419 0.1341 0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 17 1 0 0 0 0
2 3 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 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
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
M ISO 6 9 2 10 2 11 2 12 2 13 2 14 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-amino-3,3,3-trideuterio-2-(trideuteriomethyl)propan-1-ol
4.2 InChI
InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3/i1D3,2D3
4.3 InChIKey
CBTVGIZVANVGBH-WFGJKAKNSA-N
4.4 Canonical SMILES
CC(C)(CO)N
4.5 Isomeric SMILES
[2H]C([2H])([2H])C(CO)(C([2H])([2H])[2H])N
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)