Dataset

Eugenol 400 MHz CDCl3 NMR data.1d

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

molecular Image
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

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s219.d1210
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1210
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-04-22T15:26:51.526651
MetadataModified 2024-09-23T09:27:27.479545
MetadataPublished 2023-12-21 14:26:13
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
NMR solvent : CHLOROFORM-D

acquisition nucleus : ['1H']

NMR spectrum by dimensionality : 1

NMR probe :

Temperature : K

magnetic field strength : Tesla

number of scans : scans

nuclear magnetic resonance pulse sequence : single_pulse_dec

Spectral Width :

number of data points : 104858 points

relaxation time measurement : 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.