Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C26H31NO3/c1-3-4-11-26(12-7-5-8-13-26)20-17-23(29-2)22-16-19(25(28)30-24(22)18-20)15-21-10-6-9-14-27-21/h6,9-10,14,16-18H,3-5,7-8,11-13,15H2,1-2H3
SMILES CCCCC1(CCCCC1)c1cc(OC)c2c(c1)oc(=O)c(c2)Cc1ccccn1
InChI Key HLHBABUSHMMJMG-UHFFFAOYSA-N
Molecular Formula C26H31NO3
Exact Mass 405.529 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/HLHBABUSHMMJMG-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/HLHBABUSHMMJMG-UHFFFAOYSA-N/CHMO0000604
Version
Author Caroline Röttger
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-06-02
Related Molecule
  • 7-(1-butylcyclohexyl)-5-methoxy-3-(pyridin-2-ylmethyl)chromen-2-one
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    title : Aug07-2024

    date : 20240808

    starting time : 5.38 h

    label : CSR-302

    id : 317348

    Solvent : CD2Cl2

    temperature : 298.0 K

    PULPROG : hsqcedetgpsisp2.3

    number of scans : 4 scans

    instrument : Avance NEO

    Data-Source Molecule ID Data-Source
    CHEMBL4871926 ChEMBL
    164623897 PubChem
    The data in this table is sourced from UniChem at EBI.