Dataset

620-71-3.hmqc

620-71-3

Chemical Info

molecular Image
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

Metadata Information

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.