Dataset

(-)-Epicatechin 400 MHz in DMSOd6 NMR data.hmbc

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

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

(-)-Epicatechin 400 MHz in DMSOd6 NMR data.hmbcHTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p33.s192.d876
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D876
Version
Author	Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:51:12.344967
MetadataModified	2025-02-03T16:33:23.334869
MetadataPublished	2023-12-21 14:26:13

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	NMR solvent : DMSO-D6 acquisition nucleus : 13C , 1H NMR spectrum by dimensionality : 2 NMR probe : Temperature : K magnetic field strength : Tesla number of scans : scans nuclear magnetic resonance pulse sequence : ghmbcad_auto.jxp Spectral Width : number of data points : points relaxation time measurement : seconds

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