Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3
SMILES O=Cc1cccc(c1)C
InChI Key OVWYEQOVUDKZNU-UHFFFAOYSA-N
Exact Mass 120.149 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/OVWYEQOVUDKZNU-UHFFFAOYSA-N/CHMO0000599
License URL
Source https://www.chemotion-repository.net/inchikey/OVWYEQOVUDKZNU-UHFFFAOYSA-N/CHMO0000599
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T02:12:34.062968
MetadataModified 2024-09-23T09:20:35.329674
MetadataPublished 2023-12-19
Field Value
Measurement Technique correlation spectroscopy
Measurement Variables
temperature : 300.0 K

PULPROG : cosygpppqf

number of scans : 1 scans

title : CCP-3688

date : 20231213

starting time : 9.34 h

instrument : spect

label : CCP-3518

id : 287606

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
124431 Brenda
55795 Brenda
2710 Brenda
25820 Brenda
36483 Brenda
CB7452084 ChemicalBook
MTBLC28476 Metabolights
11138 Brenda
HMDB0029637 Human Metabolome Database
12105 PubChem
15339119 PubChem: Thomson Pharma
1334-78-7 ACToR
620-23-5 ACToR
PD157977 ProbesDrugs
OWH6650C4Y FDA SRS
28476 ChEBI
C07209 KEGG Ligand
532075 eMolecules
85649 BindingDB
MolPort-000-158-669 MolPort
10024882 NMRShiftDB
MCULE-9886997059 Mcule
SCHEMBL65797 SureChEMBL
J45.959C Nikkaji
HY-78086 MedChemExpress
CHEMBL4475423 ChEMBL
DTXSID6060717 EPA CompTox Dashboard
ZINC000000896722 ZINC
The data in this table is sourced from UniChem at EBI.