Dataset

Gallic acid annotated NMR 400 MHz DMSOd6 data.2d

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.d918
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D918
Version
Author	Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:52:24.521257
MetadataModified	2024-09-23T09:36:11.531000
MetadataPublished	2023-12-21 14:26:13

Field	Value
Measurement Technique	2d
Measurement Variables	NMR solvent : DMSO-D6 acquisition nucleus : ['1H', '1H'] NMR spectrum by dimensionality : 2 NMR probe : 2774 Temperature : 298.15 K magnetic field strength : 9.389766 Tesla number of scans : 4 scans nuclear magnetic resonance pulse sequence : cosy_pfg.jxp Spectral Width : [13.761894815973884, 11.000800429903302] number of data points : 5120 points relaxation time measurement : 1.5 seconds

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