Dataset

2759-55-9.hmbc

Chemical Info

InChI	InChI=1S/C10H13NO/c1-3-10(12)11-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12)
SMILES	CCC(=O)NC1=CC=C(C)C=C1
InChI Key	XWSRKIHDBLVVQU-UHFFFAOYSA-N
Molecular Formula	C10H13NO
Exact Mass	163.220 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.p10.s61.d289
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D289
Version
Author
Maintainer
Language	english
MetadataCreated	2024-04-22T16:14:56.552227
MetadataModified	2025-02-03T15:48:43.796580
MetadataPublished	2022-10-28 13:30:58
Related Molecule

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 : 300 K irradiation frequency : 500.13 MHz , 125.757739 MHz magnetic field strength : 11.746350827011339 Tesla number of scans : 8 scans nuclear magnetic resonance pulse sequence : hmbcgplpndqf Spectral Width : 9.99735568772369 , 200.026202715986 number of data points : [2048, 512] points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
SCHEMBL2625088	SureChEMBL
4338547	eMolecules
46489855	PubChem: Thomson Pharma
2759-55-9	ACToR
ZINC000000400034	ZINC
J1.188.700G	Nikkaji
40055401	NMRShiftDB
235816	PubChem
MCULE-6249366258	Mcule
The data in this table is sourced from UniChem at EBI.