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Spectral Data   Additional Data   Download  
Molecule
10016181
Chemical name(s)pyrrolidine-2,5-dione
Chemical formulaC4H5NO2
Molecular weight99.088
Number of double bond equivalents (DBEs)3.0
Number of all rings, size of smallest set of smallest rings1, 1
Canonical name(s)
CAS-Number 123-56-8
Additional information wikidata; NCI Database; ChEBI;
Links from Unichem: Human Metabolome Database (HMDB);Mcule;SureChEMBL;MolPort;Nikkaji;clinicaltrials;DrugCentral;EPA (Environmental Protection Agency) CompTox Dashboard;ZINC;BindingDB;KEGG (Kyoto Encyclopedia of Genes an... (truncated)
Molecule keywords
DOI10.18716/nmrshiftdb2/10016181
13C Spectrum
10038161 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 comments469.MOL; Multiplicities generated automatically from H count
Additional information
Spectrum categories



Spectral Data   Additional Data   Download  
Type: 13C Unreported Double click to get resizeable window!
Atom
Mult.(coupling const.)
Meas.
Shift
expt-0
Prediction 1
acd_lotusv7
Prediction 2
hose_lotusv7
2 S 179.2 179.0180.38179.1
3 T 29.4 30.030.229.7
4 T 29.4 30.030.229.7
5 S 179.2 179.0180.38179.1

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Spectral Data   Additional Data   Download  
Type: 13C Double click to get resizeable window!
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
expt-1
ocmainz inhouse-2
Prediction 2
hose_lotusv7
2 S 180.38 179.0179.2179.1
3 T 30.20 30.029.429.7
4 T 30.20 30.029.429.7
5 S 180.38 179.0179.2179.1

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Spectral Data   Additional Data   Download  
Type: 13C Double click to get resizeable window!
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
expt-1
ocmainz inhouse-2
Prediction 2
acd_lotusv7
2 S 179.1 179.0179.2180.38
3 T 29.7 30.029.430.2
4 T 29.7 30.029.430.2
5 S 179.1 179.0179.2180.38

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