Dataset

NMR_Pulegone_Bruker-FID.noesy

Chemical Info

InChI	InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/s1
SMILES	CC(C)=C1CC[C@@H](C)CC1=O
InChI Key	NZGWDASTMWDZIW-MRVPVSSYSA-N
Molecular Formula	C10H16O
Exact Mass	152.230 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p16.s272.d1589
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1589
Version
Author	Agneta Prasse, Viola Munzert, Elena José, Klaus-Peter Zeller, Hans-Ullrich Siehl, Stefan Berger, Dieter Sicker
Maintainer
Language	english
MetadataCreated	2024-04-22T16:25:44.445714
MetadataModified	2025-02-03T15:58:14.799582
MetadataPublished	2024-01-02 11:22:20
Related Molecule

Field	Value
Measurement Technique	noesy
Measurement Variables	NMR solvent : D2O acquisition nucleus : 1H , 1H NMR spectrum by dimensionality : 2 NMR probe : 5 mm TBI 1H-BB-D Z-GRD Z5627/001 Temperature : 298 K irradiation frequency : 399.952 MHz , 399.952 MHz magnetic field strength : 9.3935106991479 Tesla number of scans : 8 scans nuclear magnetic resonance pulse sequence : noesygpph Spectral Width : 2.99365006655793 , 9.00034750032099 number of data points : 6 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
35596	ChEBI
C09893	KEGG Ligand
J3.216F	Nikkaji
HY-N1500	MedChemExpress
PULEGONE	rxnorm
60000061	NMRShiftDB
LMPR0102090025	LipidMaps
DTXSID2025975	EPA CompTox Dashboard
MCULE-1921650357	Mcule
CHEMBL2924219	ChEMBL
MCULE-3385582028	Mcule
SCHEMBL38305	SureChEMBL
35596	Rhea
HMDB0035604	Human Metabolome Database
CB3448348	ChemicalBook
8370	Brenda
144314	Brenda
8701	Brenda
ZINC000005735752	ZINC
MTBLC35596	Metabolights
502632	eMolecules
14916152	PubChem: Thomson Pharma
442495	PubChem
4LF2673R3G	FDA SRS
PD085564	ProbesDrugs
The data in this table is sourced from UniChem at EBI.