Dataset

Gallic acid annotated NMR 400 MHz DMSOd6 data.1d

NMR data for Gallic acid Contains: 1D: 1H, 13C 2D: COSY, HSQC, HMBC Attributed 1H, 13C spectra

InChI	InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
SMILES	O=C(O)C1=CC(O)=C(O)C(O)=C1
InChI Key	LNTHITQWFMADLM-UHFFFAOYSA-N
Molecular Formula	C7H6O5
Exact Mass	170.120 g/mol

Data and Resources

Field	Value
DOI	10.57992/nmrxiv.p33.s196.d927
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D927
Version
Author	Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:52:45.415811
MetadataModified	2025-02-03T16:34:45.944455
MetadataPublished	2023-12-21 14:26:13

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : DMSO-D6 acquisition nucleus : 1H NMR spectrum by dimensionality : 1 NMR probe : 2774 Temperature : 298.15 K magnetic field strength : 9.389766 Tesla number of scans : 128 scans nuclear magnetic resonance pulse sequence : proton.jxp Spectral Width : 25.05370594702938 number of data points : 32768 points relaxation time measurement : 26 seconds

Data-Source Molecule ID	Data-Source
MCULE-1552954312	Mcule
20040802	NMRShiftDB
1973	Brenda
764	Brenda
4477	Brenda
5104	Brenda
HMDB0005807	Human Metabolome Database
CB0158671	ChemicalBook
gallic acid	DailyMed
MTBLC30778	Metabolights
370	PubChem
PD002145	ProbesDrugs
632XD903SP	FDA SRS
15219485	PubChem: Thomson Pharma
149-91-7	ACToR
GDE	PDBe
SCHEMBL15012	SureChEMBL
493996	eMolecules
50085536	BindingDB
GALLIC ACID	DailyMed
GALLIC ACID	rxnorm
HY-N0523	MedChemExpress
GALLIC ACID	clinicaltrials
IJUMEG	CCDC
DTXSID0020650	EPA CompTox Dashboard
ZINC000000001504	ZINC
5549	Guide to Pharmacology
J7.408J	Nikkaji
J3.065.593A	Nikkaji
LSM-37191	LINCS
C01424	KEGG Ligand
CHEMBL288114	ChEMBL
30778	ChEBI
12015396	PubChem: Drugs of the Future
The data in this table is sourced from UniChem at EBI.