Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C8H6O3/c9-5-2-1-3-7-8(5)6(10)4-11-7/h1-3,9H,4H2
SMILES O=C1COc2c1c(O)ccc2
InChI Key ILIRETRCSDBASX-UHFFFAOYSA-N
Exact Mass 150.131 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ILIRETRCSDBASX-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/ILIRETRCSDBASX-UHFFFAOYSA-N/CHMO0000601
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:34:46.775893
MetadataModified 2024-09-23T09:26:49.928603
MetadataPublished 2024-08-30
Related Molecule
  • 4-hydroxy-1-benzofuran-3-one
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    temperature : 300.0 K

    PULPROG : hmbcgpndqf

    number of scans : 8 scans

    title : SG-V4169(2-7)

    date : 20240319

    starting time : 19.47 h

    instrument : spect

    label : SG-3609

    id : 302086

    Solvent : DMSO

    Data-Source Molecule ID Data-Source
    SCHEMBL1137861 SureChEMBL
    17390614 PubChem: Thomson Pharma
    11949510 PubChem
    J2.696.324I Nikkaji
    ZINC000036520054 ZINC
    The data in this table is sourced from UniChem at EBI.