Dataset

Barnesin A (6BMR098).1d

Barnesin A (6BMR098)

Chemical Information

molecular Image
InChI InChI=1S/C25H37N5O5/c1-2-3-4-5-6-9-22(32)30-21(17-18-10-13-20(31)14-11-18)24(35)29-19(12-15-23(33)34)8-7-16-28-25(26)27/h6,9-15,19,21,31H,2-5,7-8,16-17H2,1H3,(H,29,35)(H,30,32)(H,33,34)(H4,26,27,28)
SMILES CCCCCC=CC(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(C=CC(=O)O)CCCN=C(N)N
InChI Key ANGGSYAIWRWBFA-UHFFFAOYSA-N
Molecular Formula C25H37N5O5
Exact Mass 487.600 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p6.s41.d111
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D111
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
  • 7-(diaminomethylideneamino)-4-[[3-(4-hydroxyphenyl)-2-(oct-2-enoylamino)propanoyl]amino]hept-2-enoic acid
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : DMSO

    acquisition nucleus : 13C

    NMR spectrum by dimensionality : 1

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

    Temperature : 300 K

    magnetic field strength : 14.095295312940062 Tesla

    number of scans : 12288 scans

    nuclear magnetic resonance pulse sequence : udeft

    Spectral Width : 240.0195923447

    number of data points : 49 points

    relaxation time measurement : 3 seconds

    Data-Source Molecule ID Data-Source
    163118009 pubchem
    The data in this table is sourced from UniChem at EBI.