Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C16H36N.C2H4O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2(3)4/h5-16H2,1-4H3;1H3,(H,3,4)/q+1;/p-1
SMILES [O-]C(=O)C.CCCC[N+](CCCC)(CCCC)CCCC
InChI Key MCZDHTKJGDCTAE-UHFFFAOYSA-M
Exact Mass 301.508 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/MCZDHTKJGDCTAE-UHFFFAOYSA-M/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/MCZDHTKJGDCTAE-UHFFFAOYSA-M/CHMO0000601
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:31:37.616799
MetadataModified 2024-09-23T09:26:26.384719
MetadataPublished 2024-08-19
Related Molecule
  • tetrabutylazanium;acetate
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    temperature : 300.0 K

    PULPROG : hmbcgpndqf

    number of scans : 8 scans

    title : SG-CCP-3763

    date : 20240817

    starting time : 16.06 h

    instrument : spect

    label : CCP-3582

    id : 321768

    Solvent : DMSO

    Data-Source Molecule ID Data-Source
    CHEMBL1079205 ChEMBL
    DTXSID8065111 EPA CompTox Dashboard
    163565 Brenda
    CB5237001 ChemicalBook
    SCHEMBL36122 SureChEMBL
    82707 PubChem
    10534-59-5 ACToR
    14776178 PubChem: Thomson Pharma
    498788 eMolecules
    The data in this table is sourced from UniChem at EBI.