Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)

Chemical Information

molecular Image
InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26+/m1/s1
SMILES Clc1ccc(c(c1)Cl)[C@]1(OC[C@H](O1)COc1ccc(cc1)N1CCN(CC1)C(=O)C)Cn1cncc1
InChI Key XMAYWYJOQHXEEK-BVAGGSTKSA-N
Exact Mass 531.431 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XMAYWYJOQHXEEK-BVAGGSTKSA-N/CHMO0000599
License URL
Source https://www.chemotion-repository.net/inchikey/XMAYWYJOQHXEEK-BVAGGSTKSA-N/CHMO0000599
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-09-01
Related Molecule
  • 1-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    date : 2025-08-28

    starting time : 08:19:44 UTC

    creator : Simone Gräßle

    label : CCP-3744

    id : 384724

    Solvent : DMSO

    temperature : 297.988778743923 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    69473 Brenda
    PD086247 ProbesDrugs
    12854713 PubChem
    CHEMBL328863 ChEMBL
    48344 ChEBI
    J220.792C Nikkaji
    50004441 BindingDB
    3INP7D7XI3 FDA SRS
    ZINC000000643143 ZINC
    The data in this table is sourced from UniChem at EBI.