Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C11H8BrNO2/c1-15-11(14)7-2-3-10-8(4-7)5-9(12)6-13-10/h2-6H,1H3
SMILES COC(=O)c1ccc2c(c1)cc(cn2)Br
InChI Key IQKJYNVCQVDCOU-UHFFFAOYSA-N
Exact Mass 266.091 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/IQKJYNVCQVDCOU-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/IQKJYNVCQVDCOU-UHFFFAOYSA-N/CHMO0000604
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-07-08
Related Molecule
  • methyl 3-bromoquinoline-6-carboxylate
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    date : 2025-06-06

    starting time : 16:07:23 UTC

    creator : Simone Gräßle

    label : CCP-3712

    id : 371362

    Solvent : CDCl3

    temperature : 298.065880385068 K

    PULPROG : hsqcedetgp

    number of scans : 2 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    SCHEMBL1680401 SureChEMBL
    56636124 PubChem
    ZINC000116841684 ZINC
    The data in this table is sourced from UniChem at EBI.