Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C18H17BrO/c19-12-18(20)17-11-15-6-5-13-1-3-14(4-2-13)7-9-16(17)10-8-15/h1-4,8,10-11H,5-7,9,12H2
SMILES BrCC(=O)c1cc2CCc3ccc(CCc1cc2)cc3
InChI Key YHTZBTBMDMIXTF-UHFFFAOYSA-N
Molecular Formula C18H17BrO
Exact Mass 329.231 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/YHTZBTBMDMIXTF-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/YHTZBTBMDMIXTF-UHFFFAOYSA-N/CHMO0000604
Version
Author Tilman Hans Köhler
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-05-21
Related Molecule
  • 2-bromo-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethanone
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    title : Dec15-2023

    date : 20231217

    starting time : 15.23 h

    label : KT-602

    id : 288406

    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
    J3.513.243K Nikkaji
    15657168 PubChem
    SCHEMBL17294906 SureChEMBL
    The data in this table is sourced from UniChem at EBI.