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
    44833 Brenda
    CB9751457 ChemicalBook
    20200150 NMRShiftDB
    MCULE-3156396266 Mcule
    41922 ChEBI
    448537 PubChem
    PD002375 ProbesDrugs
    DB00255 DrugBank
    diethylstilbestrol Atlas
    14848307 PubChem: Thomson Pharma
    22610-99-7 ACToR
    SCHEMBL9223 SureChEMBL
    PA449307 PharmGKB
    Diethylstilbestrol(Stilbestrol) Selleck
    731DCA35BT FDA SRS
    489194 eMolecules
    HMDB0302859 Human Metabolome Database
    ESTILO CCDC
    2801 Guide to Pharmacology
    DIETHYLSTILBESTROL DailyMed
    DTXSID3020465 EPA CompTox Dashboard
    20625 BindingDB
    ZINC000000001290 ZINC
    J113.282B Nikkaji
    LSM-42960 LINCS
    DIETHYLSTILBESTROL rxnorm
    J2.801K Nikkaji
    STILBETIN clinicaltrials
    STILBESTROL clinicaltrials
    DIETHYLSTILBESTROL clinicaltrials
    875 DrugCentral
    HY-14598 MedChemExpress
    CB0503501 ChemicalBook
    CHEMBL411 ChEMBL
    DES PDBe
    56310572 PubChem: Drugs of the Future
    C07620 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.