Dataset

Jena_623-70-1_light.hmbc

Chemical Info

InChI	InChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h3,5H,4H2,1-2H3/b5-3+
SMILES	C/C=C/C(=O)OCC
InChI Key	ZFDIRQKJPRINOQ-HWKANZROSA-N
Molecular Formula	C6H10O2
Exact Mass	114.140 g/mol

Data and Resources

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Metadata Information

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• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p15.s82.d490
License URL
Source	https://nmrxiv.org/D490
Version
Author	Nils Schloerer
Maintainer
Language	english
MetadataCreated	2024-04-22T16:30:57.997258
MetadataModified	2024-09-23T09:34:14.048331
MetadataPublished	2022-11-11 07:50:07

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm TBI 1H/31P/D-BB Z-GRD Z8704/0003 Temperature : 298 K magnetic field strength : 14.096654402599738 Tesla number of scans : 48 scans nuclear magnetic resonance pulse sequence : hmbcgplpndqf Spectral Width : [9.38121720071376, 200] number of data points : 25 points relaxation time measurement : 3 seconds

Data-Source Molecule ID	Data-Source
481582	eMolecules
99YUC7A1X1	FDA SRS
623-70-1	ACToR
16901602	PubChem: Thomson Pharma
10544-63-5	ACToR
CB2241197	ChemicalBook
173393	ChEBI
ZINC000001680395	ZINC
CHEMBL3273403	ChEMBL
J43.537F	Nikkaji
J161.352I	Nikkaji
DTXSID5057591	EPA CompTox Dashboard
CB5241198	ChemicalBook
429065	PubChem
SCHEMBL24483	SureChEMBL
10015845	NMRShiftDB
The data in this table is sourced from UniChem at EBI.