Dataset

Pseudopelletierin.aptjmod

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

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p46.s266.d1563
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1563
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	2024-04-22T16:00:36.056746
MetadataModified	2024-09-23T09:30:59.842644
MetadataPublished	2023-12-25 01:55:15

Field	Value
Measurement Technique	a
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['13C'] NMR spectrum by dimensionality : 1 NMR probe : 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 Temperature : 298 K magnetic field strength : 16.441341131547752 Tesla number of scans : 512 scans nuclear magnetic resonance pulse sequence : aptsp.ber Spectral Width : 230.862893054165 number of data points : 2 points relaxation time measurement : 2 seconds

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