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This molecule with some stereoconfiguration:


General   sdbs   NMReDATA_PoM_BMRZ/Deuteriumoxide (D2O)  
Spectral Data   Additional Data   Download  
Molecule
10016805
Chemical name(s)
Chemical formulaC4H6O5
Molecular weight134.087
Number of double bond equivalents (DBEs)2.0
Number of all rings, size of smallest set of smallest rings0, 0
Canonical name(s)
CAS-Number 6915-15-7
Additional information wikidata; NCI Database; Deposition in PubChem; ChEBI;
Links from Unichem: ChEMBL;KEGG (Kyoto Encyclopedia of Genes and Genomes) Ligand;KEGG (Kyoto Encyclopedia of Genes and Genomes) Ligand;Guide to Pharmacology;ChEBI (Chemical Entities of Biological Interest).;eMolecules;Ch... (truncated)
Molecule keywords
DOI10.18716/nmrshiftdb2/10016805
13C Spectrum
10038912 Rating: 10
Type13C
Measurement conditions
Temperature [K]Unreported
SolventUnreported
Field Strength [MHz]Unreported
Assignment MethodUnreported
Literature Stefan Berger; S. Braun; H.-O. Kalinowski: 13-C-NMR-Spektroskopie, New York: Thieme Verlag 1984.
Additional comments1231.MOL; Multiplicities generated automatically from H count
Additional information
Spectrum categories



Spectral Data   Additional Data   Download  
Type: 13C 150.0
Atom
Mult.(coupling const.)
Meas.
Shift
expt-0
expt-1
PoM;BMRZ;NMReDATA
expt-2
PoM;BMRZ;NMReDATA
Prediction 3
acd_lotusv7
Prediction 4
hose_lotusv7
1 S 176.4720 175.2176.19176.19176.1175.2
2 D 66.7091 68.066.7666.7667.868.0
3 T 38.3723 39.438.7438.7439.339.4
4 S 174.4340 172.6174.4174.4173.85172.6





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
expt-1
PoM;BMRZ;NMReDATA
expt-2
PoM;BMRZ;NMReDATA
expt-3
Chemikalienlager Uni Mainz
Prediction 4
hose_lotusv7
1 S 176.10 175.2176.19176.19176.472175.2
2 D 67.80 68.066.7666.7666.709168.0
3 T 39.30 39.438.7438.7438.372339.4
9 S 173.85 172.6174.4174.4174.434172.6





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
expt-1
PoM;BMRZ;NMReDATA
expt-2
PoM;BMRZ;NMReDATA
expt-3
Chemikalienlager Uni Mainz
Prediction 4
acd_lotusv7
1 S 175.2 175.2176.19176.19176.472176.1
2 D 68.0 68.066.7666.7666.709167.8
3 T 39.4 39.438.7438.7438.372339.3
9 S 172.6 172.6174.4174.4174.434173.85






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