Dataset

(-)-Epicatechin 400 MHz in DMSOd6 NMR data.2d

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.2dHTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p33.s192.d878
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D878
Version
Author	Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:51:17.722229
MetadataModified	2024-09-23T09:36:06.174275
MetadataPublished	2023-12-21 14:26:13

Field	Value
Measurement Technique	2d
Measurement Variables	NMR solvent : DMSO-D6 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 : 8 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
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.