Dataset

50-78-2.hmbc

50-78-2

Chemical Info

molecular Image
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

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p10.s56.d230
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D230
Version
Author
Maintainer
Language english
MetadataCreated 2024-04-22T16:50:29.703205
MetadataModified 2024-09-23T09:36:02.336058
MetadataPublished 2022-10-28 13:30:58
Field Value
Measurement Technique heteronuclear multiple bond 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 : 8 scans

nuclear magnetic resonance pulse sequence : hmbcgplpndqf

Spectral Width : [7.97862034392448, 180.01967261365]

number of data points : [1024, 256] 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.