Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)

Chemical Information

molecular Image
InChI InChI=1S/C12H18BNO2/c1-11(2)12(3,4)16-13(15-11)9-7-5-6-8-10(9)14/h5-8H,14H2,1-4H3
SMILES Nc1ccccc1B1OC(C(O1)(C)C)(C)C
InChI Key ZCJRWQDZPIIYLM-UHFFFAOYSA-N
Molecular Formula C12H18BNO2
Exact Mass 219.088 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ZCJRWQDZPIIYLM-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/ZCJRWQDZPIIYLM-UHFFFAOYSA-N/CHMO0000601
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-12-09
Related Molecule
  • 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    Data-Source Molecule ID Data-Source
    SCHEMBL168780 SureChEMBL
    191171-55-8 ACToR
    523128 eMolecules
    15538373 PubChem: Thomson Pharma
    DTXSID50370422 EPA CompTox Dashboard
    ZINC000169743296 ZINC
    J1.486.110F Nikkaji
    AVALEP CCDC
    CB7251887 ChemicalBook
    2734652 PubChem
    The data in this table is sourced from UniChem at EBI.