3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
24 23 0 1 0 0 0 0 0999 V2000
-2.2075 1.6185 -0.7760 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5375 0.6972 1.2682 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8558 -1.7600 0.5238 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5392 0.3714 0.1142 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7841 -0.2591 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2456 -0.6468 -0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2092 -0.1237 -0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6938 -0.7206 -0.4939 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1892 0.2388 0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1815 0.5844 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7870 -1.0120 0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4945 0.6921 0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0383 -1.6128 -1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 0.0867 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2299 0.6466 -1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5101 -1.0686 -0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3597 -0.9665 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1815 -0.5330 1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8959 1.1854 1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2906 -1.5447 1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5052 -2.6473 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8339 -0.5131 -0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1878 0.5614 0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5340 2.4441 -0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 24 1 0 0 0 0
2 10 2 0 0 0 0
3 8 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 9 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2,6-diaminohexanoic acid
4.2 InChI
InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)
4.3 InChIKey
KDXKERNSBIXSRK-UHFFFAOYSA-N
4.4 Canonical SMILES
C(CCN)CC(C(=O)O)N
4.5 Isomeric SMILES
-
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)