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/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2
SMILES O=C1OCc2c(C1)cccc2
InChI Key ILHLUZUMRJQEAH-UHFFFAOYSA-N
Exact Mass 148.159 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ILHLUZUMRJQEAH-UHFFFAOYSA-N/CHMO0001150
License URL
Source https://www.chemotion-repository.net/inchikey/ILHLUZUMRJQEAH-UHFFFAOYSA-N/CHMO0001150
Version
Author Jana Alpin
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T03:51:41.618662
MetadataModified 2024-09-23T09:25:15.872476
MetadataPublished 2024-06-18
Field Value
Measurement Technique 1H–1H correlation spectroscopy
Measurement Variables
temperature : 300.0 K

PULPROG : cosygpppqf

number of scans : 1 scans

title : CCP-3698

date : 20240608

starting time : 6.46 h

instrument : spect

label : JAL-40

id : 117733

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
DTXSID00195960 EPA CompTox Dashboard
MCULE-5496808535 Mcule
23985 BindingDB
ZINC000001530894 ZINC
150479 Brenda
CB2372556 ChemicalBook
76058 Brenda
20208273 NMRShiftDB
SCHEMBL724064 SureChEMBL
J13.284E Nikkaji
78092 PubChem
14916126 PubChem: Thomson Pharma
4385-35-7 ACToR
C07728 KEGG Ligand
CHEMBL447815 ChEMBL
500490 eMolecules
The data in this table is sourced from UniChem at EBI.