Dataset

N-phenylpropanamide[6]

This dataset contains NMR spectra obtained for the sample containing N-phenylpropanamide

Chemical Information

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.p142.s1386.d6102
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D6102
Version
Author
Maintainer
Language english
MetadataPublished 2025-09-26T13:54:44.000000Z
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', None]

Temperature : [283, 300] K

magnetic field strength : 11.746350800110099 Tesla

number of scans : [4, 16] scans

nuclear magnetic resonance pulse sequence : ['hmbcgplpndqf', 'mlevtp']

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.