Dataset

1H--1H correlation spectroscopy (1H-1H COSY)

dataset for 1H--1H correlation spectroscopy (1H-1H COSY)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
SMILES O=Cc1ccc(c(c1)O)O
InChI Key IBGBGRVKPALMCQ-UHFFFAOYSA-N
Molecular Formula C7H6O3
Exact Mass 138.121 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/IBGBGRVKPALMCQ-UHFFFAOYSA-N/CHMO0001150
License URL
Source https://www.chemotion-repository.net/inchikey/IBGBGRVKPALMCQ-UHFFFAOYSA-N/CHMO0001150
Version
Author Grace Hunt
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:27:10.062221
MetadataModified 2024-09-08T04:27:10.062225
MetadataPublished 2024-08-07
Field Value
Measurement Technique 1H–1H correlation spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
MASBUD CCDC
J5.647B Nikkaji
20112325 NMRShiftDB
MCULE-8201140117 Mcule
8768 PubChem
15321446 PubChem: Thomson Pharma
PD071988 ProbesDrugs
H6N PDBe
4PVP2HCH4T FDA SRS
139-85-5 ACToR
SCHEMBL36350 SureChEMBL
Protocatechuic aldehyde Atlas
125405 Brenda
HMDB0059965 Human Metabolome Database
CB7784165 ChemicalBook
50192743 BindingDB
DB11268 DrugBank
50205 Rhea
91692 Brenda
3665 Brenda
2458 Brenda
136397 Brenda
4612 DrugCentral
ZINC000000013245 ZINC
DTXSID4074512 EPA CompTox Dashboard
HY-N0295 MedChemExpress
2666 Brenda
PROTOCATECHUALDEHYDE rxnorm
C16700 KEGG Ligand
50205 ChEBI
CHEMBL222021 ChEMBL
502521 eMolecules
The data in this table is sourced from UniChem at EBI.