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/C10H10O2/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h4-6,11H,1-3H2
SMILES Oc1ccc2c(c1)CCCC2=O
InChI Key FNSQPQKPPGALFA-UHFFFAOYSA-N
Exact Mass 162.185 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/FNSQPQKPPGALFA-UHFFFAOYSA-N/CHMO0001150
License URL
Source https://www.chemotion-repository.net/inchikey/FNSQPQKPPGALFA-UHFFFAOYSA-N/CHMO0001150
Version
Author Grace Hunt
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:25:59.346400
MetadataModified 2024-09-23T09:26:05.418356
MetadataPublished 2024-08-07
Field Value
Measurement Technique 1H–1H correlation spectroscopy
Measurement Variables
temperature : 298.0 K

PULPROG : cosygpppqf

number of scans : 1 scans

title : GH_3470-50-6_DMSO

date : 20240710

starting time : 14.19 h

instrument : AVIII300

label : GEH-44

id : 118695

Solvent : DMSO

Data-Source Molecule ID Data-Source
CB0302041 ChemicalBook
DTXSID30405488 EPA CompTox Dashboard
CHEMBL3288306 ChEMBL
MolPort-001-828-311 MolPort
J68.590I Nikkaji
ZINC000004108295 ZINC
718 PDBe
50017515 BindingDB
4679494 PubChem
MCULE-4459132778 Mcule
513762 eMolecules
3470-50-6 ACToR
16081239 PubChem: Thomson Pharma
SCHEMBL228128 SureChEMBL
The data in this table is sourced from UniChem at EBI.