Dataset

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

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

Chemical Information

molecular Image
InChI InChI=1S/C10H12BrN/c11-9-5-1-2-6-10(9)12-7-3-4-8-12/h1-2,5-6H,3-4,7-8H2
SMILES Brc1ccccc1N1CCCC1
InChI Key RSEPYQZONPBLLQ-UHFFFAOYSA-N
Molecular Formula C10H12BrN
Exact Mass 226.113 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/RSEPYQZONPBLLQ-UHFFFAOYSA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/RSEPYQZONPBLLQ-UHFFFAOYSA-N/CHMO0001146
Version
Author Xuemin Gan
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-04-09
Related Molecule
  • 1-(2-bromophenyl)pyrrolidine
    • Field Value
    Measurement Technique 1H–13C heteronuclear single quantum coherence
    Measurement Variables
    title : Mar20-2024

    date : 20240321

    starting time : 0.31 h

    label : VF-846

    id : 115455

    Solvent : chloroform-D1 (CDCl3)

    temperature : 298.0 K

    PULPROG : hsqcedetgpsisp2.3

    number of scans : 4 scans

    instrument : Avance NEO

    Data-Source Molecule ID Data-Source
    ZINC000039428267 ZINC
    DTXSID80530537 EPA CompTox Dashboard
    CB42548470 ChemicalBook
    57278643 PubChem: Thomson Pharma
    SCHEMBL3975556 SureChEMBL
    30101686 NMRShiftDB
    13231827 PubChem
    The data in this table is sourced from UniChem at EBI.