Dataset

Eugenol 400 MHz CDCl3 NMR data.2d

NMR data of eugenol in CDCl3. The dataset contains 1D 1H 13C as well as 2D COSY, HSQC, HMBC, all acquired at 400 MHz (Jeol 400 MHz spectrometer with SuperCOOL Probe) (2019-10-06)

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

Eugenol 400 MHz CDCl3 NMR data.2dHTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p33.s219.d1215
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D1215
Version
Author	Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language	english
MetadataCreated	2024-04-22T15:27:05.127555
MetadataModified	2024-09-23T09:27:27.778356
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
3314	PubChem
10009242	NMRShiftDB
500709	eMolecules
eugenol	DailyMed
CB7208326	ChemicalBook
4917	Rhea
HMDB0005809	Human Metabolome Database
91093	Brenda
909	Brenda
MTBLC4917	Metabolights
PD002332	ProbesDrugs
EOL	PDBe
3T8H1794QW	FDA SRS
15321782	PubChem: Thomson Pharma
97-53-0	ACToR
SCHEMBL20361	SureChEMBL
LSM-2720	LINCS
4917	ChEBI
2425	Guide to Pharmacology
C10453	KEGG Ligand
CHEMBL42710	ChEMBL
EUGENOL	DailyMed
EUGENOL	rxnorm
EUGENOL	clinicaltrials
HY-N0337	MedChemExpress
DB09086	DrugBank
DTXSID9020617	EPA CompTox Dashboard
4648	DrugCentral
ZINC000000001411	ZINC
J3.977B	Nikkaji
WUTFEZ	CCDC
50164168	BindingDB
The data in this table is sourced from UniChem at EBI.