Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)

Chemical Information

Molecular Image
InChI InChI=1S/C17H16O/c18-12-17-11-15-6-5-13-1-3-14(4-2-13)7-9-16(17)10-8-15/h1-4,8,10-12H,5-7,9H2
SMILES O=Cc1cc2CCc3ccc(CCc1cc2)cc3
InChI Key BAIBHOHKSYVVCM-UHFFFAOYSA-N
Molecular Formula C17H16O
Exact Mass 236.308 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/BAIBHOHKSYVVCM-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/BAIBHOHKSYVVCM-UHFFFAOYSA-N/CHMO0000604
Version
Author Tilman Hans Köhler
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-02-26
Related Molecule
  • tricyclo[8.2.2.2^{4,7}]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carbaldehyde
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    title : Jun11-2024

    date : 20240612

    starting time : 0.45 h

    label : KT-832

    id : 307415

    Solvent : chloroform-D1 (CDCl3)

    temperature : 296.7 K

    PULPROG : hsqcedetgpsisp2.3

    number of scans : 4 scans

    instrument : Avance NEO

    Data-Source Molecule ID Data-Source
    10444783 surechembl
    569098 pubchem
    VECQEA CCDC
    Molport-035-801-377 molport
    The data in this table is sourced from UniChem at EBI.