Dataset

Eucalyptol 400 MHz in CDCl3 NMR data .2d

Chemical Info

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

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p33.s218.d1202
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D1202
Version
Author	Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language	english
MetadataCreated	2024-04-22T15:38:35.180037
MetadataModified	2024-09-23T09:28:34.760665
MetadataPublished	2023-12-21 14:26:13

Field	Value
Measurement Technique	2d
Measurement Variables	NMR solvent : CHLOROFORM-D acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : 3448 Temperature : 298.15 K magnetic field strength : 9.389766 Tesla number of scans : 16 scans nuclear magnetic resonance pulse sequence : hsqcad_auto.jxp Spectral Width : [18.74521883806515, 170.1050644511075] number of data points : 1024 points relaxation time measurement : 1.5 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.