Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C16H14Br2/c17-15-9-11-1-5-13(15)8-4-12-2-6-14(7-3-11)16(18)10-12/h1-2,5-6,9-10H,3-4,7-8H2
SMILES Brc1cc2CCc3ccc(CCc1cc2)cc3Br
InChI Key QDMAXRJHDMKTQH-UHFFFAOYSA-N
Molecular Formula C16H14Br2
Exact Mass 366.090 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/QDMAXRJHDMKTQH-UHFFFAOYSA-N/CHMO0000599
License URL
Source https://www.chemotion-repository.net/inchikey/QDMAXRJHDMKTQH-UHFFFAOYSA-N/CHMO0000599
Version
Author Jason Hofmann
Maintainer Chemotion Repository
Language english
MetadataCreated 2025-01-29T10:41:26.938215
MetadataModified 2025-01-29T16:33:51.098302
MetadataPublished 2024-11-25
Field Value
Measurement Technique correlation spectroscopy
Measurement Variables
temperature : 297.5 K

PULPROG : cosygpppqf

number of scans : 1 scans

title : Sep11-2024

date : 20240911

starting time : 11.07 h

instrument : Avance NEO

label : JSH-2

id : 302242

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
6662-18-6 ACToR
16185116 PubChem: Thomson Pharma
SCHEMBL4612611 SureChEMBL
CB41476860 ChemicalBook
12947910 eMolecules
MCULE-2334410964 Mcule
5200652 PubChem
J902.935D Nikkaji
ZINC000003122312 ZINC
J2.602.233I Nikkaji
BRPCYP CCDC
J2.602.234G Nikkaji
CB9336096 ChemicalBook
The data in this table is sourced from UniChem at EBI.