Dataset

50-78-2.hmqc

50-78-2

InChI	InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
SMILES	CC(=O)OC1=CC=CC=C1C(=O)O
InChI Key	BSYNRYMUTXBXSQ-UHFFFAOYSA-N
Molecular Formula	C9H8O4
Exact Mass	180.160 g/mol

Data and Resources

Field	Value
DOI	10.57992/nmrxiv.p10.s56.d231
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D231
Version
Author
Maintainer
Language	english
MetadataCreated	2024-04-22T16:15:56.705807
MetadataModified	2024-09-23T09:32:44.225651
MetadataPublished	2022-10-28 13:30:58

Field	Value
Measurement Technique	heteronuclear multiple quantum coherence
Measurement Variables	NMR solvent : DMSO acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm Multinuclear inverse Z-grad Z8255/0040 Temperature : 298 K magnetic field strength : 7.049031799154046 Tesla number of scans : 4 scans nuclear magnetic resonance pulse sequence : hmqcgpqf Spectral Width : [7.97862034392448, 139.985981274557] number of data points : [1024, 128] points relaxation time measurement : 1.5 seconds

Data-Source Molecule ID	Data-Source
CHEMBL25	ChEMBL
DB00945	DrugBank
24714725	PubChem: Drugs of the Future
C01405	KEGG Ligand
AIN	PDBe
15365	ChEBI
ASPIRIN	DailyMed
ACSALA	CCDC
ASPIRIN	rxnorm
DURLAZA	rxnorm
ACETYL SALICYLATE	rxnorm
ACETYLSALICYLIC ACID	clinicaltrials
DURLAZA	clinicaltrials
ASPIRIN	clinicaltrials
ASPIRIN DL-LYSINE	clinicaltrials
VENOPIRIN	clinicaltrials
MEASURIN	clinicaltrials
BAY1019036	clinicaltrials
LYSINE ACETYLSALICYLATE	clinicaltrials
HY-14654	MedChemExpress
DTXSID5020108	EPA CompTox Dashboard
74	DrugCentral
ZINC000000000053	ZINC
SCHEMBL1353	SureChEMBL
4139	Guide to Pharmacology
J2.300K	Nikkaji
ECOTRIN	rxnorm
2244	PubChem
MCULE-3199019536	Mcule
20038075	NMRShiftDB
474821	eMolecules
4779	Brenda
3100	Brenda
159662	Brenda
2261	Brenda
HMDB0001879	Human Metabolome Database
aspirin	DailyMed
22360	BindingDB
CB5114818	ChemicalBook
6476	Brenda
32748	Brenda
15195166	PubChem: Thomson Pharma
LSM-5288	LINCS
50-78-2	ACToR
11126-35-5	ACToR
R16CO5Y76E	FDA SRS
aspirin	Atlas
acetylsalicylic acid	Atlas
CB4421683	ChemicalBook
PD002467	ProbesDrugs
PA448497	PharmGKB
aspirin-acetylsalicylic-acid	Selleck
The data in this table is sourced from UniChem at EBI.