Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)

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/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/XMAYWYJOQHXEEK-BVAGGSTKSA-N/CHMO0000593
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 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    date : 2025-08-27

    starting time : 11:41:24 UTC

    creator : Simone Gräßle

    label : CCP-3744

    id : 384724

    Solvent : DMSO

    temperature : 297.999288521027 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    CHEBI:48344 chebi
    CHEMBL328863 chembl
    12854713 pubchem
    2EWW9YYR6A fdasrs
    3INP7D7XI3 fdasrs
    PD086247 probes_and_drugs
    69473 brenda
    50004441 bindingdb
    The data in this table is sourced from UniChem at EBI.