Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)

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/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/XMAYWYJOQHXEEK-BVAGGSTKSA-N/CHMO0000604
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 heteronuclear single quantum coherence
    Measurement Variables
    date : 2025-08-28

    starting time : 08:35:29 UTC

    creator : Simone Gräßle

    label : CCP-3744

    id : 384724

    Solvent : DMSO

    temperature : 298.0721682859 K

    PULPROG : hsqcedetgp

    number of scans : 2 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
    50006239 bindingdb
    50006250 bindingdb
    50006251 bindingdb
    50006258 bindingdb
    50006263 bindingdb
    50006267 bindingdb
    50006281 bindingdb
    50006285 bindingdb
    50006286 bindingdb
    The data in this table is sourced from UniChem at EBI.