3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
18 18 0 0 0 0 0 0 0999 V2000
1.8952 -0.3438 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0481 -2.3792 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5710 -0.0211 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4086 -1.0139 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 1.3237 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7583 -0.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1488 1.6758 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1284 0.6829 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8248 0.7376 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9038 2.1496 -0.0002 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.5318 -1.4259 0.0002 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.4383 2.7227 0.0004 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.1793 0.9571 0.0005 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.7639 -3.0934 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9289 -2.6409 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8282 0.2989 0.0003 H 1 0 0 0 0 0 0 0 0 0 0 0
2.7435 1.3408 -0.9107 H 1 0 0 0 0 0 0 0 0 0 0 0
2.7434 1.3412 0.9106 H 1 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 9 1 0 0 0 0
2 4 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
4 6 2 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 8 2 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
M ISO 7 10 2 11 2 12 2 13 2 16 2 17 2 18 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2,3,4,5-tetradeuterio-6-(trideuteriomethoxy)aniline
4.2 InChI
InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3/i1D3,2D,3D,4D,5D
4.3 InChIKey
VMPITZXILSNTON-AAYPNNLASA-N
4.4 Canonical SMILES
COC1=CC=CC=C1N
4.5 Isomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])N)OC([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)