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Spectral Data   Additional Data   Download  
Molecule
10006033
Chemical name(s)BENZENE,1,3-DIHYDROXY RESORCINOL
Chemical formulaC6H6O2
Molecular weight110.111
Number of double bond equivalents (DBEs)4.0
Number of all rings, size of smallest set of smallest rings1, 1
Canonical name(s)
CAS-Number 108-46-3
Additional information wikidata; NCI Database; ChEBI;
Links from Unichem: PDBe (Protein Data Bank Europe);ChEMBL;ChEBI (Chemical Entities of Biological Interest).;eMolecules;PubChem Compounds;Probes And Drugs;FDA/USP Substance Registration System (SRS);PubChem ('Thomson Pha... (truncated)
Molecule keywords
DOI10.18716/nmrshiftdb2/10006033
13C Spectrum
10037940 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 comments241.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
Intensity
expt-0
Prediction 1
acd_lotusv7
Prediction 2
hose_lotusv7
1 S 157.9 0.46 159.3158.85158.7
2 D 103.8 0.418 105.3104.3104.66
3 S 157.9 0.46 159.3158.85158.7
4 D 108.7 1.0 110.3109.1109.61
5 D 131.8 0.472 133.3132.0132.66
6 D 108.7 1.0 110.3109.1109.61

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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
dkfz spektren database
expt-1
Prediction 2
hose_lotusv7
1 S 158.85 157.9159.3158.7
2 D 104.30 103.8105.3104.66
3 S 158.85 157.9159.3158.7
4 D 109.10 108.7110.3109.61
5 D 132.00 131.8133.3132.66
6 D 109.10 108.7110.3109.61

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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
dkfz spektren database
expt-1
Prediction 2
acd_lotusv7
1 S 158.70 157.9159.3158.85
2 D 104.66 103.8105.3104.3
3 S 158.70 157.9159.3158.85
4 D 109.61 108.7110.3109.1
5 D 132.66 131.8133.3132.0
6 D 109.61 108.7110.3109.1

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