Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

molecular Image
InChI InChI=1S/C16H19BO2/c1-15(2)16(3,4)19-17(18-15)14-11-7-9-12-8-5-6-10-13(12)14/h5-11H,1-4H3
SMILES CC1(C)OB(OC1(C)C)c1cccc2c1cccc2
InChI Key WQGRAXGAXSNSDL-UHFFFAOYSA-N
Exact Mass 254.132 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/WQGRAXGAXSNSDL-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/WQGRAXGAXSNSDL-UHFFFAOYSA-N/CHMO0000595
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataPublished 2026-04-10
Related Molecule
  • 4,4,5,5-tetramethyl-2-naphthalen-1-yl-1,3,2-dioxaborolane
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Date : 2026-04-09

    Start time : 00:27:01 UTC

    Creator : Sylvia Vanderheiden-Schroen

    Solvent : CDCl3

    Temperature : 298.001204833661 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : Avance NEO 400

    Name : TopSpin

    Date : 2026-04-09

    Start time : 04:05:33 UTC

    Creator : Sylvia Vanderheiden-Schroen

    Solvent : DMSO

    Temperature : 298.002342644288 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    29586872 surechembl
    476862 surechembl
    2760174 pubchem
    DTXSID90375052 comptox
    Molport-000-157-711 molport
    The data in this table is sourced from UniChem at EBI.