Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)

Chemical Information

molecular Image
InChI InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)
SMILES Cc1cccc(c1)C(=O)O
InChI Key GPSDUZXPYCFOSQ-UHFFFAOYSA-N
Molecular Formula C8H8O2
Exact Mass 136.148 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/GPSDUZXPYCFOSQ-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/GPSDUZXPYCFOSQ-UHFFFAOYSA-N/CHMO0000601
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-08-24
Related Molecule
Field Value
Measurement Technique heteronuclear multiple bond coherence
Measurement Variables
date : 2025-08-15

starting time : 13:16:20 UTC

creator : Simone Gräßle

label : CCP-3737

id : 382632

Solvent : DMSO

temperature : 297.995336126218 K

PULPROG : hmbcgpndqf

number of scans : 8 scans

instrument : Avance NEO 400

Name : TopSpin

Data-Source Molecule ID Data-Source
CHEBI:10589 chebi
OVV rcsb_pdb
CHEMBL67450 chembl
14406 surechembl
29382709 surechembl
7418 pubchem
1UA7K8EEXT fdasrs
ZZZKWI CCDC
12350 brenda
170371 brenda
189653 brenda
32281 brenda
93991 brenda
95892 brenda
HMDB0062810 hmdb
50983326 bindingdb
50983336 bindingdb
Molport-000-871-579 molport
The data in this table is sourced from UniChem at EBI.