Dataset

trans-Resveratrol annotated NMR 400 MHz DMSOd6 data.hsqc

NMR data for trans-Resveratrol Contains: 1D: 1H, 13C 2D: COSY, HSQC, HMBC Spin parameters for 1H and chemical shifts of carbon Attributed 1H, 13C spectra

https://doi.org/10.7910/DVN/MRSC3V, Harvard Dataverse, V1

Chemical Info

InChI	InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
SMILES	OC1=CC=C(/C=C/C2=CC(O)=CC(O)=C2)C=C1
InChI Key	LUKBXSAWLPMMSZ-OWOJBTEDSA-N
Molecular Formula	C14H12O3
Exact Mass	228.240 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p33.s199.d961
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D961
Version
Author	Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:53:50.524201
MetadataModified	2024-09-23T09:36:19.408121
MetadataPublished	2023-12-21 14:26:13

Field	Value
Measurement Technique	heteronuclear single quantum 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 : hsqc_dec_en.jxp Spectral Width : number of data points : points relaxation time measurement : seconds

Data-Source Molecule ID	Data-Source
445154	PubChem
PD001353	ProbesDrugs
TRANS-RESVERATROL	clinicaltrials
resveratrol	Atlas
Q369O8926L	FDA SRS
14822845	PubChem: Thomson Pharma
501-36-0	ACToR
SCHEMBL19425	SureChEMBL
Resveratrol	Selleck
31100-06-8	ACToR
J524.694F	Nikkaji
DALGON	CCDC
45713	ChEBI
J11.775G	Nikkaji
21968	NMRShiftDB
799	Brenda
PA165291838	PharmGKB
CB7325012	ChemicalBook
214951	Brenda
HMDB0003747	Human Metabolome Database
91278	Brenda
45713	Rhea
154437	Brenda
11594	Brenda
MTBLC45713	Metabolights
153447	Brenda
SAM001246888	NIH Clinical Collection
193055	Brenda
HY-16561	MedChemExpress
8741	Guide to Pharmacology
MCULE-5678456463	Mcule
DTXSID4031980	EPA CompTox Dashboard
LMPK13090005	LipidMaps
ZINC000000006787	ZINC
23926	BindingDB
CB32735437	ChemicalBook
230158	Brenda
230159	Brenda
RESVERATROL	rxnorm
BIA-6-512	clinicaltrials
BIA 6-512	clinicaltrials
RESVERATROL	clinicaltrials
LSM-42917	LINCS
STL	PDBe
12015089	PubChem: Drugs of the Future
DB02709	DrugBank
C03582	KEGG Ligand
CHEMBL165	ChEMBL
The data in this table is sourced from UniChem at EBI.