Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)

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/CHMO0000599
License URL
Source https://www.chemotion-repository.net/inchikey/DDUHZTYCFQRHIY-RBHXEPJQSA-N/CHMO0000599
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 correlation spectroscopy
    Measurement Variables
    date : 2025-08-28

    starting time : 10:53:17 UTC

    creator : Simone Gräßle

    label : CCP-3743

    id : 384722

    Solvent : DMSO

    temperature : 297.987850529991 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    griseofulvin DailyMed
    CB1766075 ChemicalBook
    HMDB0014544 Human Metabolome Database
    MTBLC27779 Metabolights
    MCULE-8909987576 Mcule
    SCHEMBL21988 SureChEMBL
    MCULE-1983595404 Mcule
    25718239 eMolecules
    511191 eMolecules
    6876977 eMolecules
    PA449814 PharmGKB
    griseofulvin Selleck
    126-07-8 ACToR
    LSM-5259 LINCS
    32HRV3E3D5 FDA SRS
    griseofulvin Atlas
    PD002235 ProbesDrugs
    60027500 NMRShiftDB
    14778634 PubChem: Thomson Pharma
    15026839 PubChem: Thomson Pharma
    441140 PubChem
    DB00400 DrugBank
    C06686 KEGG Ligand
    CHEMBL562 ChEMBL
    27779 ChEBI
    SAM002589940 NIH Clinical Collection
    GRIFULVIN V rxnorm
    GRISEOFULVIN, ULTRAMICROCRYSTALLINE rxnorm
    GRISEOFULVIN rxnorm
    GRIS-PEG rxnorm
    GRISEOFULVIN MICROSIZE rxnorm
    GRISEOFULVIN, ULTRAMICROCRYSTALLINE clinicaltrials
    GRIS-PEG clinicaltrials
    GRISEOFULVIN clinicaltrials
    GRISEOFULVIN, MICROCRYSTALLINE clinicaltrials
    GRISEOFULVIN, MICROSIZE clinicaltrials
    HY-17583 MedChemExpress
    DTXSID8020674 EPA CompTox Dashboard
    LMPK13060001 LipidMaps
    1331 DrugCentral
    ZINC000000622123 ZINC
    J4.418K Nikkaji
    GRISFL CCDC
    31775 BindingDB
    GRISEOFULVIN DailyMed
    The data in this table is sourced from UniChem at EBI.