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General   ocmainz inhouse-2  
Spectral Data   Additional Data   Download  
Molecule
10008648
Chemical name(s)4-HYDROXY,3-METHOXY-BENZALDEHYDE
Chemical formulaC8H8O3
Molecular weight152.147
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 121-33-5
Additional information NCI Database; ChEBI;
Links from Unichem: ChEMBL;PDBe (Protein Data Bank Europe);Guide to Pharmacology;KEGG (Kyoto Encyclopedia of Genes and Genomes) Ligand;ChEBI (Chemical Entities of Biological Interest).;ZINC;eMolecules;IBM strategic IP in... (truncated)
Molecule keywords
DOI
13C Spectrum
60005856 Rating: 6 (6: 6: nmrshiftdb2 quality check: accept/reliability: excellent (admin))
Type13C
Measurement conditions
Temperature [K]298
SolventD2O
Field Strength [MHz]31.25
Assignment Method1H, H,H-COSY, H,H-NOESY, H,C-HMQC, H,C-HMBC, DEPTQ, 1H, 13C, 1H, H,H-COSY
Literature
Additional commentsbmse000343 Vanillin
nmrshiftdb2 quality report Download
Additional information http://www.bmrb.wisc.edu/metabolomics/mol_summary/show_data.php?id=bmse000343&whichTab=1
Spectrum categories



Spectral Data   Additional Data   Download  
Type: 1H 31.25
Atom
No. ⇓
Mult.(coupling const.)
Meas.
Shift
2-H 7.298
5-H 6.805
6-H 7.414
7-H 9.461
8-H 3.826
10-H





Spectral Data   Additional Data   Download  
Type: 13C 23
Atom
No. ⇓
Mult.(coupling const.)
Meas.
Shift
Intensity
expt-0
ocmainz inhouse-2
expt-1
ocmainz inhouse-2
expt-2
1 S 130.4 0.348 130.55129.7125.322
2 D 112.4 0.796 110.15108.9110.285
3 S 149.7 0.509 148.5147.3149.609
4 S 154.6 1.0 153.14151.8159.992
5 D 117.0 0.868 115.55114.5116.689
6 D 127.4 0.68 128.2127.6129.499
7 D 192.2 0.978 192.5191.0193.578
8 Q 57.1 0.828 56.4556.155.449






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