Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)

Chemical Information

molecular Image
InChI InChI=1S/C27H28N2O5/c1-5-28(6-2)19-11-9-17-13-21(26(31)33-23(17)15-19)25(30)22-14-18-10-12-20(29(7-3)8-4)16-24(18)34-27(22)32/h9-16H,5-8H2,1-4H3
SMILES CCN(c1ccc2c(c1)oc(=O)c(c2)C(=O)c1cc2ccc(cc2oc1=O)N(CC)CC)CC
InChI Key SANIRTQDABNCHF-UHFFFAOYSA-N
Molecular Formula C27H28N2O5
Exact Mass 460.522 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/SANIRTQDABNCHF-UHFFFAOYSA-N/CHMO0000599
License URL
Source https://www.chemotion-repository.net/inchikey/SANIRTQDABNCHF-UHFFFAOYSA-N/CHMO0000599
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-10-17
Related Molecule
  • 7-(diethylamino)-3-[7-(diethylamino)-2-oxochromene-3-carbonyl]chromen-2-one
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    title : SG-V4299 (7-14)

    date : 20240817

    starting time : 5.14 h

    label : SG-3805

    id : 320757

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    63226-13-1 ACToR
    113160 PubChem
    717920 eMolecules
    MCULE-3971976340 Mcule
    SCHEMBL51872 SureChEMBL
    DTXSID6069799 EPA CompTox Dashboard
    ZINC000001784481 ZINC
    J438.254D Nikkaji
    CB3213755 ChemicalBook
    FOGVAB CCDC
    The data in this table is sourced from UniChem at EBI.