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This molecule with some stereoconfiguration:


General   ocmainz inhouse-2  
Spectral Data   Additional Data   Download  
Molecule
10008793
Chemical name(s)BENZOIC ACID,2-HYDROXY SALICYLIC ACID
Chemical formulaC7H6O3
Molecular weight138.121
Number of double bond equivalents (DBEs)5.0
Number of all rings, size of smallest set of smallest rings1, 1
Canonical name(s)
CAS-Number 69-72-7
Additional information wikidata; NCI Database; ChEBI;
Links from Unichem: Probes And Drugs;Gene Expression Atlas;FDA/USP Substance Registration System (SRS);PubChem ('Thomson Pharma' subset);ACToR;Library of Integrated Network-based Cellular Signatures;ChemicalBook;MolPort;... (truncated)
Molecule keywords
DOI10.18716/nmrshiftdb2/10008793
13C Spectrum
10014267 Rating: 10
Type13C
Measurement conditions
Temperature [K]298
SolventDimethylsulphoxide-D6 (DMSO-D6, C2D6SO)
Field Strength [MHz]Unreported
Literature
Additional commentsDKFZ 'spektren' database: TMS/; No temperature information available, assumed 298 K.; Multiplicities generated automatically from H count
Additional information
Spectrum categoriesdkfz spektren database



Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
dkfz spektren database
expt-1
ocmainz inhouse-2
expt-2
ocmainz inhouse-2
Prediction 3
hose_lotusv7
1 S 112.25 114.4114.2112.8114.4
2 S 162.20 162.9162.9161.5162.9
3 D 117.80 118.4118.4116.9118.4
4 D 135.93 136.7136.7135.2136.7
5 D 119.80 120.3120.3118.7120.3
6 D 130.80 131.7131.7130.2131.7
7 S 172.40 173.6172.2173.6





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
dkfz spektren database
expt-1
ocmainz inhouse-2
expt-2
ocmainz inhouse-2
Prediction 3
acd_lotusv7
1 S 114.4 114.4114.2112.8112.25
2 S 162.9 162.9162.9161.5162.2
3 D 118.4 118.4118.4116.9117.8
4 D 136.7 136.7136.7135.2135.93
5 D 120.3 120.3120.3118.7119.8
6 D 131.7 131.7131.7130.2130.8
7 S 173.6 173.6172.2172.4






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