Dataset

MC047_9.hsqc

Chemical Info

InChI	InChI=1S/C10H14O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h5,7-8H,2-4,6H2,1H3
SMILES	CCCCCC1=CC=CC(=O)O1
InChI Key	MAUFTTLGOUBZNA-UHFFFAOYSA-N
Molecular Formula	C10H14O2
Exact Mass	166.220 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p9.s49.d175
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D175
Version
Author
Maintainer
Language	english
MetadataCreated	2024-04-22T15:47:23.622924
MetadataModified	2024-09-23T09:29:25.649421
MetadataPublished	2022-10-28 13:22:44

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm CPPBBO BB-1H/19F/D Z-GRD Z130037/0004 Temperature : 298.0006 K magnetic field strength : 14.095010340939984 Tesla number of scans : 4 scans nuclear magnetic resonance pulse sequence : hsqcedetgpsisp2.3 Spectral Width : [12.0165706887958, 164.833782497567] number of data points : 20 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
CHEMBL503899	ChEMBL
596079	eMolecules
CB9282766	ChemicalBook
HMDB0031085	Human Metabolome Database
MTBLC66729	Metabolights
ZINC000001663619	ZINC
66729	ChEBI
DTXSID0047589	EPA CompTox Dashboard
J47.697H	Nikkaji
MCULE-5618749422	Mcule
33960	PubChem
15147101	PubChem: Thomson Pharma
60061854	NMRShiftDB
27593-23-3	ACToR
SCHEMBL968257	SureChEMBL
8JTW8HL4PJ	FDA SRS
The data in this table is sourced from UniChem at EBI.