Dataset

Rubterolone A (HJ555).hmbc

Rubterolone A (HJ555)

Chemical Info

molecular Image
InChI InChI=1S/C21H19NO8/c1-6-4-9-12(7(2)22-6)16(25)10-5-11(23)14-18(17(26)13(9)10)30-20-21(14,28)19(27)15(24)8(3)29-20/h4-5,8,15,19-20,22,24,27-28H,1-3H3
SMILES CC1=CC2=C3C(=O)C4=C(C(=O)C=C3C(=O)C2=C(C)N1)C1(O)C(O4)OC(C)C(O)C1O
InChI Key WHKAHOPJQDTUOK-UHFFFAOYSA-N
Molecular Formula C21H19NO8
Exact Mass 413.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p6.s44.d128
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D128
Version
Author Rischer M, Raguž L, Guo H, Keiff F, Diekert G, Goris T, Beemelmanns C.
Maintainer
Language english
MetadataPublished 2022-10-28 10:01:50
Related Molecule
  • nfdi4chem-mol4734 (Unknown Molecule)
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    NMR solvent : DMSO

    acquisition nucleus : 1H , 13C

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm CPTCI 1H-13C/15N/D Z-GRD Z75812/0049

    Temperature : 298 K

    irradiation frequency : 600.27 MHz , 150.938012 MHz

    magnetic field strength : 14.098298464259486 Tesla

    number of scans : 88 scans

    nuclear magnetic resonance pulse sequence : hmbcgplpndqf

    Spectral Width : 18.0292605712711 , 219.354558569603

    number of data points : 299 points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    No additional information available for this Dataset.