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

• 620-71-3.hmbcHTML
  Explore

  • More information
  • Go to resource

• heteronuclear-multi...

Metadata Information

• Additional
• 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	2024-09-23T09:35:05.413775
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 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
12107	PubChem
UYP5ZQI00T	FDA SRS
SCHEMBL9706	SureChEMBL
620-71-3	ACToR
14992184	PubChem: Thomson Pharma
CHEMBL1870645	ChEMBL
1060361	eMolecules
J6.825J	Nikkaji
HMDB0255232	Human Metabolome Database
20209268	NMRShiftDB
MolPort-000-137-939	MolPort
MCULE-9489768560	Mcule
CB3206021	ChemicalBook
DTXSID0060721	EPA CompTox Dashboard
ZINC000000399967	ZINC
The data in this table is sourced from UniChem at EBI.