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

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.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 2024-09-23T09:36:05.907509
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
12013810 PubChem: Drugs of the Future
CHEMBL583912 ChEMBL
C09727 KEGG Ligand
224987 Brenda
HY-N0001 MedChemExpress
(-)-EPICATECHIN clinicaltrials
23425 Brenda
J21.603H Nikkaji
COWHUR CCDC
23417 BindingDB
ZINC000000119988 ZINC
LMPK12020003 LipidMaps
DTXSID4045133 EPA CompTox Dashboard
MCULE-8775451204 Mcule
30120 Brenda
42738 Brenda
93808 Brenda
CB0454852 ChemicalBook
1846 Brenda
DB12039 DrugBank
HMDB0001871 Human Metabolome Database
504042 eMolecules
60021291 NMRShiftDB
PD002152 ProbesDrugs
15492548 PubChem: Thomson Pharma
L-EPICATECHIN clinicaltrials
34PHS7TU43 FDA SRS
LSM-20956 LINCS
2545-08-6 ACToR
90 ChEBI
72276 PubChem
SCHEMBL19412 SureChEMBL
28E PDBe
The data in this table is sourced from UniChem at EBI.