Dataset

Eucalyptol.hmbc

InChI	InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3
SMILES	CC12CCC(CC1)C(C)(C)O2
InChI Key	WEEGYLXZBRQIMU-UHFFFAOYSA-N
Molecular Formula	C10H18O
Exact Mass	154.250 g/mol

Data and Resources

Field	Value
DOI	10.57992/nmrxiv.p39.s231.d1330
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1330
Version
Author	Wilma Neumann, Hans‐Ullrich Siehl, Klaus‐Peter Zeller, Stefan Berger, Dieter Sicker
Maintainer
Language	english
MetadataCreated	2024-04-22T15:46:27.953187
MetadataModified	2024-09-23T09:29:22.614799
MetadataPublished	2023-12-21 16:11:36

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 CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 Temperature : 298 K magnetic field strength : 16.444844184625595 Tesla number of scans : 16 scans nuclear magnetic resonance pulse sequence : hmbcetgpl2nd.ber Spectral Width : [2.50035470071103, 80] number of data points : 4 points relaxation time measurement : 3 seconds

Data-Source Molecule ID	Data-Source
CHEMBL485259	ChEMBL
C09844	KEGG Ligand
2464	Guide to Pharmacology
2758	PubChem
PD002333	ProbesDrugs
15120221	PubChem: Thomson Pharma
10458-11-4	ACToR
SCHEMBL19622	SureChEMBL
470-82-6	ACToR
eucalyptol	DailyMed
CB9727874	ChemicalBook
58275	BindingDB
J3.281F	Nikkaji
53430	BindingDB
MolPort-003-929-343	MolPort
60001993	NMRShiftDB
ZINC000000967566	ZINC
EUCALYPTOL	DailyMed
4259	DrugCentral
LMPR0102090019	LipidMaps
EUCALYPTOL	rxnorm
EUCALYPTOL	clinicaltrials
CINEOLE	clinicaltrials
239929	Brenda
50459887	BindingDB
DTXSID4020616	EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.