Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H
SMILES Oc1cccc2c1C(=O)c1ccccc1C2=O
InChI Key BTLXPCBPYBNQNR-UHFFFAOYSA-N
Exact Mass 224.212 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/BTLXPCBPYBNQNR-UHFFFAOYSA-N/CHMO0000599
License URL
Source https://www.chemotion-repository.net/inchikey/BTLXPCBPYBNQNR-UHFFFAOYSA-N/CHMO0000599
Version
Author Fabian Schönle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T03:49:20.998148
MetadataModified 2024-09-23T09:25:07.075608
MetadataPublished 2024-05-31
Field Value
Measurement Technique correlation spectroscopy
Measurement Variables
temperature : 300.0 K

PULPROG : cosygpppqf

number of scans : 1 scans

title : FAS-129-43-1

date : 20240525

starting time : 13.20 h

instrument : spect

label : FAS-123

id : 117348

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
C02980 KEGG Ligand
CHEMBL501834 ChEMBL
28877 ChEBI
CB6677576 ChemicalBook
DTXSID1020722 EPA CompTox Dashboard
JUNBIF CCDC
HMDB0243898 Human Metabolome Database
HY-W000838 MedChemExpress
J53.422F Nikkaji
50025501 BindingDB
MCULE-6359940891 Mcule
LFU129OE9H FDA SRS
10018366 NMRShiftDB
ZINC000003875850 ZINC
97708 Brenda
102823 Brenda
42913 Brenda
8512 PubChem
PD133665 ProbesDrugs
15936504 PubChem: Thomson Pharma
129-43-1 ACToR
SCHEMBL145303 SureChEMBL
2331226 eMolecules
The data in this table is sourced from UniChem at EBI.