Dataset

l-Linalool.hmbc

InChI	InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m0/s1
SMILES	C=C[C@](C)(O)CCC=C(C)C
InChI Key	CDOSHBSSFJOMGT-JTQLQIEISA-N
Molecular Formula	C10H18O
Exact Mass	154.250 g/mol

Data and Resources

Field	Value
DOI	10.57992/nmrxiv.p23.s176.d742
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D742
Version
Author	Agneta Prasse, Prof. Dr. Hans-Ullrich Siehl, Prof. Dr. Klaus-Peter Zeller, Prof. Dr. Stefan Berger, Prof. Dr. Dieter Sicker
Maintainer
Language	english
MetadataCreated	2024-04-22T15:40:48.318605
MetadataModified	2024-09-23T09:28:46.628491
MetadataPublished	2023-12-21 13:04:19

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm TBI 1H-BB-D Z-GRD Z5627/001 Temperature : 298 K magnetic field strength : 9.3935106991479 Tesla number of scans : 4 scans nuclear magnetic resonance pulse sequence : hmbcetgpl2nd Spectral Width : [8.98092415503016, 180.120918220313] number of data points : 4 points relaxation time measurement : 1 seconds

Data-Source Molecule ID	Data-Source
524826	eMolecules
MTBLC28	Metabolights
CB0435060	ChemicalBook
57985	Brenda
28	Rhea
PD001445	ProbesDrugs
15958837	PubChem: Thomson Pharma
221386	Brenda
443158	PubChem
3U21E3V8I2	FDA SRS
28	ChEBI
CHEMBL235672	ChEMBL
C11388	KEGG Ligand
LINALOOL, (-)-	rxnorm
DTXSID40872607	EPA CompTox Dashboard
LMPR0102010013	LipidMaps
ZURSUD	CCDC
ZINC000001529820	ZINC
SCHEMBL891312	SureChEMBL
J9.271A	Nikkaji
60001972	NMRShiftDB
The data in this table is sourced from UniChem at EBI.