Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)

Chemical Information

molecular Image
InChI InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1
SMILES COC1=CC(=O)C[C@H]([C@@]21Oc1c(C2=O)c(OC)cc(c1Cl)OC)C
InChI Key DDUHZTYCFQRHIY-RBHXEPJQSA-N
Molecular Formula C17H17ClO6
Exact Mass 352.766 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/DDUHZTYCFQRHIY-RBHXEPJQSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/DDUHZTYCFQRHIY-RBHXEPJQSA-N/CHMO0000601
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-09-01
Related Molecule
  • (2S,5'R)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    date : 2025-08-28

    starting time : 11:43:41 UTC

    creator : Simone Gräßle

    label : CCP-3743

    id : 384722

    Solvent : DMSO

    temperature : 297.990844768482 K

    PULPROG : hmbcgpndqf

    number of scans : 8 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    DB00400 drugbank
    CHEBI:27779 chebi
    LMPK13060001 lipidmaps
    CHEMBL562 chembl
    21988 surechembl
    29379397 surechembl
    441140 pubchem
    32HRV3E3D5 fdasrs
    PD002235 probes_and_drugs
    GRISFL CCDC
    HMDB0014544 hmdb
    50737568 bindingdb
    50863952 bindingdb
    57176 bindingdb
    57185 bindingdb
    Molport-001-739-410 molport
    1331 drugcentral
    The data in this table is sourced from UniChem at EBI.