Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)

Chemical Information

molecular Image
InChI InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+
SMILES CC/C(=C(\c1ccc(cc1)O)/CC)/c1ccc(cc1)O
InChI Key RGLYKWWBQGJZGM-ISLYRVAYSA-N
Molecular Formula C18H20O2
Exact Mass 268.350 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/RGLYKWWBQGJZGM-ISLYRVAYSA-N/CHMO0000599
License URL
Source https://www.chemotion-repository.net/inchikey/RGLYKWWBQGJZGM-ISLYRVAYSA-N/CHMO0000599
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-08-22
Related Molecule
  • 4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    date : 2025-08-15

    starting time : 01:03:16 UTC

    creator : Simone Gräßle

    label : CCP-3736

    id : 382631

    Solvent : DMSO

    temperature : 297.991862809569 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    DB00255 drugbank
    CHEBI:41922 chebi
    DES rcsb_pdb
    CHEMBL411 chembl
    9223 surechembl
    448537 pubchem
    731DCA35BT fdasrs
    PD002375 probes_and_drugs
    ESTILO CCDC
    44833 brenda
    HMDB0302859 hmdb
    37262 bindingdb
    37281 bindingdb
    40712 bindingdb
    410516 bindingdb
    410520 bindingdb
    50064344 bindingdb
    50074458 bindingdb
    50179380 bindingdb
    50179386 bindingdb
    50203828 bindingdb
    50434606 bindingdb
    50613045 bindingdb
    50817578 bindingdb
    50817582 bindingdb
    50842920 bindingdb
    50966131 bindingdb
    50966132 bindingdb
    51001681 bindingdb
    51026216 bindingdb
    51149845 bindingdb
    51149861 bindingdb
    51285065 bindingdb
    51285115 bindingdb
    51293161 bindingdb
    51544276 bindingdb
    51544280 bindingdb
    51544284 bindingdb
    Molport-001-785-868 molport
    Molport-005-933-652 molport
    875 drugcentral
    The data in this table is sourced from UniChem at EBI.