3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
17 16 0 1 0 0 0 0 0999 V2000
0.9891 1.7095 -0.5747 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2408 0.5822 0.9422 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9099 0.3034 -1.1468 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5799 -1.7750 -0.3403 N 1 0 0 0 0 0 0 0 0 0 0 0
-2.6032 0.2529 1.0459 N 1 0 0 0 0 0 0 0 0 0 0 0
0.6462 -0.6503 -0.4374 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5784 -0.9278 0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3905 0.5775 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7549 -0.0724 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3941 -0.5164 -1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9089 -1.9688 0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3524 -0.7585 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3696 -1.6183 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1248 -2.6261 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4538 -0.0706 1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4231 0.8285 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4633 2.5020 -0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 17 1 0 0 0 0
2 8 2 0 0 0 0
3 9 2 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
M ISO 2 4 15 5 15
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-2,4-bis(15N)(azanyl)-4-oxobutanoic acid
4.2 InChI
InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1/i5+1,6+1
4.3 InChIKey
DCXYFEDJOCDNAF-SFTAQFDCSA-N
4.4 Canonical SMILES
C(C(C(=O)O)N)C(=O)N
4.5 Isomeric SMILES
C([C@@H](C(=O)O)[15NH2])C(=O)[15NH2]
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)