Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C35H32BrN/c1-2-3-4-26-13-20-34-30(21-26)23-33(29-16-18-31(36)19-17-29)35(37-34)32-22-27-10-9-24-5-7-25(8-6-24)11-14-28(32)15-12-27/h5-8,12-13,15-23H,2-4,9-11,14H2,1H3
SMILES CCCCc1ccc2c(c1)cc(c(n2)c1cc2CCc3ccc(CCc1cc2)cc3)c1ccc(cc1)Br
InChI Key RBLFPIADVFNBEY-UHFFFAOYSA-N
Molecular Formula C35H32BrN
Exact Mass 546.539 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/RBLFPIADVFNBEY-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/RBLFPIADVFNBEY-UHFFFAOYSA-N/CHMO0000604
Version
Author Tilman Hans Köhler
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-05-21
Related Molecule
  • 3-(4-bromophenyl)-6-butyl-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)quinoline
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    title : Mar27-2024

    date : 20240327

    starting time : 22.13 h

    label : KT-822

    id : 300736

    Solvent : CD2Cl2

    temperature : 298.0 K

    PULPROG : hsqcedetgpsisp2.3

    number of scans : 4 scans

    instrument : Avance NEO

    Data-Source Molecule ID Data-Source
    171392109 pubchem
    The data in this table is sourced from UniChem at EBI.