Dataset

trans-Resveratrol annotated NMR 400 MHz DMSOd6 data.2d

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

trans-Resveratrol annotated NMR 400 MHz DMSOd6 data.2dHTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p33.s199.d956
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D956
Version
Author	Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language	english
MetadataCreated	2024-04-22T15:32:30.758553
MetadataModified	2024-09-23T09:27:56.766250
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 : 2774 Temperature : 299.45 K magnetic field strength : 9.389766 Tesla number of scans : 8 scans nuclear magnetic resonance pulse sequence : hmbc_pfg.jxp Spectral Width : [13.761894815973884, 250.19477286470737] number of data points : 4096 points relaxation time measurement : 1.5 seconds

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