Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C11H14O3/c1-11(2,3)14-13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3
SMILES O=C(c1ccccc1)OOC(C)(C)C
InChI Key GJBRNHKUVLOCEB-UHFFFAOYSA-N
Molecular Formula C11H14O3
Exact Mass 194.227 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/GJBRNHKUVLOCEB-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/GJBRNHKUVLOCEB-UHFFFAOYSA-N/CHMO0000604
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2023-12-01
Related Molecule
  • tert-butyl benzenecarboperoxoate
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    title : SG-CP-3672

    date : 20231127

    starting time : 23.17 h

    label : CCP-3502

    id : 285733

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : hsqcedetgp

    number of scans : 2 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    11966 PubChem
    CB5134490 ChemicalBook
    54E39145KT FDA SRS
    15195400 PubChem: Thomson Pharma
    SCHEMBL22820 SureChEMBL
    614-45-9 ACToR
    484104 eMolecules
    CHEMBL1328092 ChEMBL
    ZINC000001596408 ZINC
    DTXSID9024699 EPA CompTox Dashboard
    J2.083D Nikkaji
    The data in this table is sourced from UniChem at EBI.