Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C10H7Br/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H
SMILES Brc1ccc2c(c1)cccc2
InChI Key APSMUYYLXZULMS-UHFFFAOYSA-N
Exact Mass 207.067 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/APSMUYYLXZULMS-UHFFFAOYSA-N/CHMO0000599.1
License URL
Source https://www.chemotion-repository.net/inchikey/APSMUYYLXZULMS-UHFFFAOYSA-N/CHMO0000599.1
Version
Author Fabian Schönle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T03:23:53.730753
MetadataModified 2024-09-23T09:23:08.661362
MetadataPublished 2024-04-30
Field Value
Measurement Technique correlation spectroscopy
Measurement Variables
temperature : 300.0 K

PULPROG : cosygpppqf

number of scans : 1 scans

title : FAS-2-Br-Naphthalin

date : 20240426

starting time : 16.01 h

instrument : spect

label : FAS-15

id : 115906

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
10016018 NMRShiftDB
11372 PubChem
MCULE-1692997537 Mcule
485578 eMolecules
SYU33I753N FDA SRS
16057831 PubChem: Thomson Pharma
SCHEMBL154221 SureChEMBL
580-13-2 ACToR
125368 Brenda
CB8512376 ChemicalBook
CB9781951 ChemicalBook
CHEMBL192643 ChEMBL
DTXSID3060378 EPA CompTox Dashboard
ZINC000001672947 ZINC
50159272 BindingDB
J94.978G Nikkaji
BRNAPT CCDC
The data in this table is sourced from UniChem at EBI.