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.d1211
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D1211
Version
Author	Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language	english
MetadataCreated	2024-04-22T15:26:54.093372
MetadataModified	2024-09-23T09:27:25.444740
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 : ghmbcad_auto.jxp Spectral Width : [18.74521883806515, 250.19477286470737] number of data points : 2048 points relaxation time measurement : 1.5 seconds

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