Dataset

1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H
SMILES O=Cc1ccco1
InChI Key HYBBIBNJHNGZAN-UHFFFAOYSA-N
Molecular Formula C5H4O2
Exact Mass 96.084 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/HYBBIBNJHNGZAN-UHFFFAOYSA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/HYBBIBNJHNGZAN-UHFFFAOYSA-N/CHMO0001146
Version
Author Sylvia Vanderheiden-Schroen
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T03:56:56.474715
MetadataModified 2024-09-08T03:56:56.474720
MetadataPublished 2024-07-01
Field Value
Measurement Technique 1H–13C heteronuclear single quantum coherence
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL189362 ChEMBL
C14279 KEGG Ligand
FU2 PDBe
486493 eMolecules
50486229 BindingDB
ZINC000003861345 ZINC
DTXSID1020647 EPA CompTox Dashboard
91034 Brenda
MCULE-5757882837 Mcule
15140934 PubChem: Thomson Pharma
CB9182277 ChemicalBook
HMDB0032914 Human Metabolome Database
6118 Brenda
148305 Brenda
106107 Brenda
49066 Brenda
140092 Brenda
32223 Brenda
95728 Brenda
5969 Brenda
11498 Brenda
MTBLC34768 Metabolights
20597 Brenda
123759 Brenda
21604 Brenda
J3.981K Nikkaji
SCHEMBL20439 SureChEMBL
34768 ChEBI
10008658 NMRShiftDB
ZOGQEU CCDC
7362 PubChem
DB16856 DrugBank
DJ1HGI319P FDA SRS
98-01-1 ACToR
PD124142 ProbesDrugs
The data in this table is sourced from UniChem at EBI.