3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
16 15 0 1 0 0 0 0 0999 V2000
-0.6659 -0.7362 -1.2277 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5267 -1.4036 0.3465 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9289 0.3581 -0.0674 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3598 0.9778 -0.5566 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7110 -0.5180 0.1849 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7135 -0.2936 0.6963 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6466 0.6501 0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3523 0.9654 0.1440 C 1 0 0 0 0 0 0 0 0 0 0 0
-1.1234 -1.4389 0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7064 -0.2078 1.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3140 1.5790 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7546 0.8138 1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8761 1.9145 0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0645 -1.4836 -1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3822 -1.2934 0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8117 0.2086 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 14 1 0 0 0 0
2 6 1 0 0 0 0
2 15 1 0 0 0 0
3 7 1 0 0 0 0
3 16 1 0 0 0 0
4 8 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
M ISO 1 8 13
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R,3R)-2,3,4-trihydroxy(113C)butanal
4.2 InChI
InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m0/s1/i1+1
4.3 InChIKey
YTBSYETUWUMLBZ-MMMSSWCQSA-N
4.4 Canonical SMILES
C(C(C(C=O)O)O)O
4.5 Isomeric SMILES
C([C@H]([C@H]([13CH]=O)O)O)O
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)