Dataset

620-71-3.hmbc

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.d292
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D292
Version
Author
Maintainer
Language	english
MetadataCreated	2024-04-22T16:40:27.132930
MetadataModified	2025-02-03T16:12:40.793003
MetadataPublished	2022-10-28 13:30:58

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 BBI 1H-BB-D Z-GRD LTB Z5542/0003 Temperature : 283 K irradiation frequency : 500.13 MHz , 125.757789 MHz magnetic field strength : 11.746350827011339 Tesla number of scans : 4 scans nuclear magnetic resonance pulse sequence : hmbcgplpndqf 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
UYP5ZQI00T	FDA SRS
SCHEMBL9706	SureChEMBL
620-71-3	ACToR
14992184	PubChem: Thomson Pharma
1060361	eMolecules
12107	PubChem
MCULE-9489768560	Mcule
20209268	NMRShiftDB
ZINC000000399967	ZINC
CHEMBL1870645	ChEMBL
DTXSID0060721	EPA CompTox Dashboard
HMDB0255232	Human Metabolome Database
CB3206021	ChemicalBook
J6.825J	Nikkaji
The data in this table is sourced from UniChem at EBI.