Dataset

PSP.hmbc

Chemical Info

InChI	InChI=1S/C12H12O5/c1-2-11(14)16-7-8-17-12(15)9-5-3-4-6-10(9)13/h2-6,13H,1,7-8H2
SMILES	C=CC(=O)OCCOC(=O)C1=CC=CC=C1O
InChI Key	PHYRSPFFFIPRNC-UHFFFAOYSA-N
Molecular Formula	C12H12O5
Exact Mass	236.220 g/mol

Data and Resources

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Metadata Information

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• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p9.s54.d215
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D215
Version
Author
Maintainer
Language	english
MetadataCreated	2024-04-22T16:31:14.081951
MetadataModified	2024-09-23T09:34:16.026525
MetadataPublished	2022-10-28 13:22:44

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	NMR solvent : THF acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : Z114607_0125 (PA BBO 600S3 BBF-H-D-05 Z SP) Temperature : 298.4672 K magnetic field strength : 14.095010340939984 Tesla number of scans : 1 scans nuclear magnetic resonance pulse sequence : hmbcetgpl3nd Spectral Width : [12.074608663392, 184.059635176366] number of data points : 1 points relaxation time measurement : 2.02845 seconds

Data-Source Molecule ID	Data-Source
SCHEMBL961565	SureChEMBL
22263454	PubChem
DTXSID30624051	EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.