Dataset

Pseudopelletierin.noesy

Chemical Info

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

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p46.s266.d1562
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1562
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
MetadataCreated	2024-04-22T15:59:17.303621
MetadataModified	2024-09-23T09:30:49.589044
MetadataPublished	2023-12-25 01:55:15

Field	Value
Measurement Technique	n
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 : 16.444844184625595 Tesla number of scans : 8 scans nuclear magnetic resonance pulse sequence : noesygpph Spectral Width : [3.98493711631203, 4] number of data points : 4 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
MolPort-000-157-929	MolPort
J14.215H	Nikkaji
MCULE-4596962992	Mcule
60001976	NMRShiftDB
HMDB0034580	Human Metabolome Database
CB0243920	ChemicalBook
CHEMBL2219893	ChEMBL
11096	PubChem
552-70-5	ACToR
SCHEMBL551145	SureChEMBL
PD053436	ProbesDrugs
LSM-1370	LINCS
C10865	KEGG Ligand
29541937	eMolecules
The data in this table is sourced from UniChem at EBI.