Dataset

Pseudopelletierin[4]

This dataset contains NMR spectra obtained for the sample containing Pseudopelletierin

Chemical Information

molecular Image

InChI	InChI=1S/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3
SMILES	CN1C2CCCC1CC(=O)C2
InChI Key	RHWSKVCZXBAWLZ-UHFFFAOYSA-N
Molecular Formula	C9H15NO
Exact Mass	153.220 g/mol

Data and Resources

Pseudopelletierin[4]HTML

Go to source

Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p46.s1365.d6022
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D6022
Version
Author	Georg Heß, Peter Haiss, Dorothee Wistuba, Prof. Dr. Hans-Ullrich Siehl, Prof. Dr. Stefan Berger, Prof. Dr. Dieter Sicker, Prof. Dr. Klaus-Peter Zeller
Maintainer
Language	english
MetadataPublished	2025-09-21T18:23:53.000000Z
Related Molecule

Field	Value
Measurement Technique	noesy
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H', '1H'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 Temperature : 298 K magnetic field strength : 16.444844146963966 Tesla number of scans : 8 scans nuclear magnetic resonance pulse sequence : noesygpph Spectral Width : [3.98493711631203, 4] number of data points : [2048, 256] points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
11096	PubChem
SCHEMBL551145	SureChEMBL
CHEMBL2219893	ChEMBL
LSM-1370	LINCS
552-70-5	ACToR
PD053436	ProbesDrugs
29541937	eMolecules
CB0243920	ChemicalBook
HMDB0034580	Human Metabolome Database
C10865	KEGG Ligand
J14.215H	Nikkaji
60001976	NMRShiftDB
MCULE-4596962992	Mcule
The data in this table is sourced from UniChem at EBI.