Dataset

Classics_Eugenol.hsqc

Chemical Info

InChI	InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3
SMILES	C=CCC1=CC(OC)=C(O)C=C1
InChI Key	RRAFCDWBNXTKKO-UHFFFAOYSA-N
Molecular Formula	C10H12O2
Exact Mass	164.200 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.p22.s574.d3070
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D3070
Version
Author	Berger S, Sicker D
Maintainer
Language	english
MetadataCreated	2025-02-03T15:03:27.978652
MetadataModified	2025-02-03T15:03:27.978659
MetadataPublished	2024-06-17 10:08:04

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : 1H , 13C NMR spectrum by dimensionality : 2 NMR probe : 5 mm BBO BB-1H-D Z-GRD Z8248/080 Temperature : 292.7 K irradiation frequency : 399.952 MHz , 100.56797 MHz magnetic field strength : 9.3935106991479 Tesla number of scans : 2 scans nuclear magnetic resonance pulse sequence : hsqcetgp Spectral Width : 10.0171826310288 , 144.991874998014 number of data points : 3 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
MTBLC4917	Metabolights
909	Brenda
eugenol	DailyMed
CB7208326	ChemicalBook
91093	Brenda
HMDB0005809	Human Metabolome Database
4917	Rhea
10009242	NMRShiftDB
3314	PubChem
PD002332	ProbesDrugs
EOL	PDBe
3T8H1794QW	FDA SRS
15321782	PubChem: Thomson Pharma
97-53-0	ACToR
SCHEMBL20361	SureChEMBL
LSM-2720	LINCS
500709	eMolecules
EUGENOL	DailyMed
EUGENOL	rxnorm
EUGENOL	clinicaltrials
HY-N0337	MedChemExpress
DB09086	DrugBank
50164168	BindingDB
4648	DrugCentral
ZINC000000001411	ZINC
J3.977B	Nikkaji
WUTFEZ	CCDC
DTXSID9020617	EPA CompTox Dashboard
4917	ChEBI
2425	Guide to Pharmacology
C10453	KEGG Ligand
CHEMBL42710	ChEMBL
The data in this table is sourced from UniChem at EBI.