Dataset

(-)-Epicatechin 400 MHz in DMSOd6 NMR data.1d

NMR data of epicatechin in DMSOd6. 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)

https://doi.org/10.7910/DVN/ZZP5V0, Harvard Dataverse, V1

Chemical Info

molecular Image
InChI InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
SMILES OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O)=C(O)C=C3)OC2=C1
InChI Key PFTAWBLQPZVEMU-UKRRQHHQSA-N
Molecular Formula C15H14O6
Exact Mass 290.270 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s192.d877
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D877
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-04-22T16:51:15.084370
MetadataModified 2024-09-23T09:36:06.431730
MetadataPublished 2023-12-21 14:26:13
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
NMR solvent : DMSO-D6

acquisition nucleus : ['1H']

NMR spectrum by dimensionality : 1

NMR probe : 3448

Temperature : 298.15 K

magnetic field strength : 9.389766 Tesla

number of scans : 64 scans

nuclear magnetic resonance pulse sequence : single_pulse_dec

Spectral Width : 18.74521883806515

number of data points : 65536 points

relaxation time measurement : 60 seconds

Data-Source Molecule ID Data-Source
12013810 PubChem: Drugs of the Future
CHEMBL583912 ChEMBL
C09727 KEGG Ligand
23417 BindingDB
DTXSID4045133 EPA CompTox Dashboard
LMPK12020003 LipidMaps
23425 Brenda
ZINC000000119988 ZINC
MCULE-8775451204 Mcule
224987 Brenda
COWHUR CCDC
J21.603H Nikkaji
(-)-EPICATECHIN clinicaltrials
HY-N0001 MedChemExpress
93808 Brenda
DB12039 DrugBank
HMDB0001871 Human Metabolome Database
CB0454852 ChemicalBook
30120 Brenda
42738 Brenda
1846 Brenda
15492548 PubChem: Thomson Pharma
60021291 NMRShiftDB
PD002152 ProbesDrugs
L-EPICATECHIN clinicaltrials
34PHS7TU43 FDA SRS
LSM-20956 LINCS
2545-08-6 ACToR
90 ChEBI
SCHEMBL19412 SureChEMBL
72276 PubChem
28E PDBe
504042 eMolecules
The data in this table is sourced from UniChem at EBI.