Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)

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/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/RGLYKWWBQGJZGM-ISLYRVAYSA-N/CHMO0000601
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 heteronuclear multiple bond coherence
    Measurement Variables
    date : 2025-08-15

    starting time : 01:55:23 UTC

    creator : Simone Gräßle

    label : CCP-3736

    id : 382631

    Solvent : DMSO

    temperature : 297.998569903789 K

    PULPROG : hmbcgpndqf

    number of scans : 8 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
    DES pdbe
    PD002375 probes_and_drugs
    ESTILO CCDC
    44833 brenda
    HMDB0302859 hmdb
    Molport-001-785-868 molport
    Molport-005-933-652 molport
    875 drugcentral
    20625 bindingdb
    The data in this table is sourced from UniChem at EBI.