Dataset

620-71-3.hmqc

Chemical Info

InChI	InChI=1S/C9H11NO/c1-2-9(11)10-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,10,11)
SMILES	CCC(=O)NC1=CC=CC=C1
InChI Key	ZTHRQJQJODGZHV-UHFFFAOYSA-N
Molecular Formula	C9H11NO
Exact Mass	149.190 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.p10.s62.d296
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D296
Version
Author
Maintainer
Language	english
MetadataCreated	2024-04-22T15:42:34.316220
MetadataModified	2024-09-23T09:28:57.480691
MetadataPublished	2022-10-28 13:30:58

Field	Value
Measurement Technique	heteronuclear multiple quantum coherence
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm BBI 1H-BB-D Z-GRD LTB Z5542/0003 Temperature : 283 K magnetic field strength : 11.746350827011339 Tesla number of scans : 2 scans nuclear magnetic resonance pulse sequence : hmqcgpqf Spectral Width : [9.18874585273666, 219.943537888577] number of data points : [1024, 256] points relaxation time measurement : 1.2 seconds

Data-Source Molecule ID	Data-Source
CB3206021	ChemicalBook
DTXSID0060721	EPA CompTox Dashboard
ZINC000000399967	ZINC
UYP5ZQI00T	FDA SRS
SCHEMBL9706	SureChEMBL
620-71-3	ACToR
14992184	PubChem: Thomson Pharma
J6.825J	Nikkaji
HMDB0255232	Human Metabolome Database
12107	PubChem
MCULE-9489768560	Mcule
20209268	NMRShiftDB
CHEMBL1870645	ChEMBL
1060361	eMolecules
The data in this table is sourced from UniChem at EBI.