3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
18 17 0 0 0 0 0 0 0999 V2000
3.1162 -0.2239 -0.0077 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1257 0.2481 -0.0054 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6714 -0.4103 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6461 0.3720 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8719 0.5361 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8877 -0.5220 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7097 -1.0527 0.9006 H 1 0 0 0 0 0 0 0 0 0 0 0
0.7055 -1.0687 -0.8651 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.6791 1.0222 0.8923 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.6681 1.0313 -0.8688 H 1 0 0 0 0 0 0 0 0 0 0 0
1.8393 1.1728 -0.8930 H 1 0 0 0 0 0 0 0 0 0 0 0
1.8496 1.1898 0.8765 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.8797 -1.1749 0.8746 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.8680 -1.1669 -0.8907 H 1 0 0 0 0 0 0 0 0 0 0 0
3.1706 -0.7996 0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9053 0.4196 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9195 -0.3870 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1590 0.8424 -0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 6 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 8 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 11 1 0 0 0 0
5 12 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
1,1,2,2,3,3,4,4-octadeuteriobutane-1,4-diamine
4.2 InChI
InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2/i1D2,2D2,3D2,4D2
4.3 InChIKey
KIDHWZJUCRJVML-SVYQBANQSA-N
4.4 Canonical SMILES
C(CCN)CN
4.5 Isomeric SMILES
[2H]C([2H])(C([2H])([2H])C([2H])([2H])N)C([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)