Dataset

Compound_4_YAC_4D.hmbc

A secondary metabolite by NMR spectroscopic, mass spectrometeric, and single-crystal X-ray diffractometric analyses.

Chemical Info

molecular Image
InChI InChI=1S/C24H28O4/c1-15(2)10-12-24(13-11-16(3)4)22(27)21(26)20-18(25)14-19(28-23(20)24)17-8-6-5-7-9-17/h5-11,18-19,25H,12-14H2,1-4H3
SMILES CC(C)=CCC1(CC=C(C)C)C(=O)C(=O)C2=C1OC(C1=CC=CC=C1)CC2O
InChI Key ISJFYXNDUPZGQM-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p62.s430.d2190
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D2190
Version
Author Atilaw Y, Muiva-Mutisya L, Bogaerts J, Duffy S, Valkonen A, Heydenreich M, Avery VM, Rissanen K, Erdélyi M, Yenesew A.
Maintainer
Language english
MetadataCreated 2024-04-22T16:21:10.539184
MetadataModified 2024-09-23T09:33:15.749714
MetadataPublished 2024-03-05 20:39:34
Field Value
Measurement Technique heteronuclear multiple bond coherence
Measurement Variables
NMR solvent : CDCl3

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

NMR spectrum by dimensionality : 2

NMR probe : 5 mm CPTXO 13C/15N-1H/D Z-GRD Z140404/0001

Temperature : 298.0011 K

magnetic field strength : 18.790826226708365 Tesla

number of scans : 2 scans

nuclear magnetic resonance pulse sequence : hmbcetgpl3nd

Spectral Width : [20.0303046547585, 238.954629022562]

number of data points : 3 points

relaxation time measurement : 1.5 seconds

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