Dataset

sample1[252]

This dataset contains NMR spectra

InChI	InChI=1S/C4H8O/c1-2-4-3-5-4/h4H,2-3H2,1H3
SMILES	CCC1CO1
InChI Key	RBACIKXCRWGCBB-UHFFFAOYSA-N

Data and Resources

Field	Value
DOI	10.57992/nmrxiv.p133.s1364.d6016
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D6016
Version
Author
Maintainer
Language	english
MetadataPublished	2025-09-20T19:34:11.000000Z
Related Molecule

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['13C'] NMR spectrum by dimensionality : 1 NMR probe : 5 mm PADUL 13C-1H/D Z-GRD Z565301/0001 Temperature : 298.6857 K magnetic field strength : 5.873807320562954 Tesla number of scans : 348 scans nuclear magnetic resonance pulse sequence : zgpg30 Spectral Width : 79.8133468592765 number of data points : 65536 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
DTXSID6020569	EPA CompTox Dashboard
J5.154C	Nikkaji
82326	ChEBI
FR67H5388O	FDA SRS
CB5263486	ChemicalBook
C19237	KEGG Ligand
CHEMBL1378095	ChEMBL
7834	PubChem
106-88-7	ACToR
15242800	PubChem: Thomson Pharma
1331-08-4	ACToR
26249-20-7	ACToR
478544	eMolecules
166345	Brenda
175210	Brenda
19845	Brenda
108750	Brenda
77181	NMRShiftDB
MCULE-8341828978	Mcule
SCHEMBL50501	SureChEMBL
The data in this table is sourced from UniChem at EBI.