Dataset

Allantofuranone (1155308-25-0)[hsqc.dx]

Datasets for Allantofuranone (1155308-25-0)

Chemical Information

molecular Image
InChI InChI=1S/C19H16O5/c1-23-19(12-15(20)13-8-4-2-5-9-13)16(17(21)18(22)24-19)14-10-6-3-7-11-14/h2-11,21H,12H2,1H3
SMILES COC1(CC(=O)C2=CC=CC=C2)OC(=O)C(O)=C1C1=CC=CC=C1
InChI Key ZSQDINYGPVLTCM-UHFFFAOYSA-N
Molecular Formula C19H16O5
Exact Mass 324.300 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p11.s72.d418
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D418
Version
Author Schüffler A, Kautz D, Liermann JC, Opatz T, Anke T.
Maintainer
Language english
MetadataPublished 2022-10-29T10:40:50.000000Z
Related Molecule
  • 3-hydroxy-5-methoxy-5-phenacyl-4-phenylfuran-2-one
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['1H', '13C']

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm BBO BB-1H/D Z-GRD Z8248/0157

    Temperature : 294.3 K

    magnetic field strength : 9.404502425673087 Tesla

    number of scans : 48 scans

    nuclear magnetic resonance pulse sequence : hsqcedetgp

    Spectral Width : [10.991924588612, 165.519289057778]

    number of data points : [2048, 256] points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    20204321 NMRShiftDB
    42604569 PubChem
    74377486 PubChem: Thomson Pharma
    J2.707.696C Nikkaji
    The data in this table is sourced from UniChem at EBI.