Dataset

Actinospirol A (6BHJ758)[24]

Actinospirol A (6BHJ758)

Chemical Information

molecular Image
InChI InChI=1S/C17H9ClO7/c1-6-5-8(19)11-12(13(6)18)17(25-16(11)23)14(20)10-7(15(21)22)3-2-4-9(10)24-17/h2-5,19H,1H3,(H,21,22)
SMILES CC1=CC(O)=C2C(=O)OC3(OC4=CC=CC(C(=O)O)=C4C3=O)C2=C1Cl
InChI Key XBSPICXSAXOFOV-UHFFFAOYSA-N
Molecular Formula C17H9ClO7
Exact Mass 360.700 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p6.s45.d137
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D137
Version
Author Rischer M, Raguž L, Guo H, Keiff F, Diekert G, Goris T, Beemelmanns C.
Maintainer
Language english
MetadataPublished 2022-10-28T10:01:50.000000Z
Related Molecule
  • 7'-chloro-4'-hydroxy-6'-methyl-3,3'-dioxospiro[1-benzofuran-2,1'-2-benzofuran]-4-carboxylic acid
    • Field Value
    Measurement Technique heteronuclear single quantum 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 : 300 K

    magnetic field strength : 14.098298464259486 Tesla

    number of scans : 16 scans

    nuclear magnetic resonance pulse sequence : hsqcetgp

    Spectral Width : [18.0292605712711, 219.354559217764]

    number of data points : 14 points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    163175481 PubChem
    The data in this table is sourced from UniChem at EBI.