Dataset

1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C5H3BrIN/c6-4-1-2-8-3-5(4)7/h1-3H
SMILES Brc1ccncc1I
InChI Key KDWZDHRURBJEIN-UHFFFAOYSA-N
Exact Mass 283.892 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/KDWZDHRURBJEIN-UHFFFAOYSA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/KDWZDHRURBJEIN-UHFFFAOYSA-N/CHMO0001146
Version
Author Helena Šimek Tosino
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T03:48:33.598144
MetadataModified 2024-09-23T09:24:59.809886
MetadataPublished 2024-05-27
Field Value
Measurement Technique 1H–13C heteronuclear single quantum coherence
Measurement Variables
temperature : 300.0 K

PULPROG : hsqcedetgp

number of scans : 2 scans

title : HMS-CCP3737

date : 20240522

starting time : 15.06 h

instrument : spect

label : HMS-1300

id : 117105

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
ZINC000065337250 ZINC
CB7947324 ChemicalBook
89167-20-4 ACToR
SCHEMBL16196715 SureChEMBL
32274621 eMolecules
DTXSID90680552 EPA CompTox Dashboard
52911178 PubChem
The data in this table is sourced from UniChem at EBI.