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/C7H6Br4O2/c1-12-7(13-2)5(10)3(8)4(9)6(7)11/h1-2H3
SMILES COC1(OC)C(=C(C(=C1Br)Br)Br)Br
InChI Key KYLWWILISUILBZ-UHFFFAOYSA-N
Exact Mass 441.737 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/KYLWWILISUILBZ-UHFFFAOYSA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/KYLWWILISUILBZ-UHFFFAOYSA-N/CHMO0001146
Version
Author Peter Bäuerle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-11-19
Related Molecule
  • 1,2,3,4-tetrabromo-5,5-dimethoxycyclopenta-1,3-diene
    • Field Value
    Measurement Technique 1H–13C heteronuclear single quantum coherence
    Measurement Variables
    date : 2025-10-10

    starting time : 00:46:22 UTC

    creator : Sylvia Vanderheiden-Schroen

    label : SVS-4033

    id : 390095

    Solvent : CDCl3

    temperature : 298.079863478822 K

    PULPROG : hsqcedetgp

    number of scans : 2 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    11293640 PubChem
    J861.626D Nikkaji
    DTXSID10461481 EPA CompTox Dashboard
    SCHEMBL11456830 SureChEMBL
    16381297 PubChem: Thomson Pharma
    The data in this table is sourced from UniChem at EBI.