Dataset

Compound_3_YAC_4P Rhodiflavan B.hmbc

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

Chemical Info

molecular Image
InChI InChI=1S/C31H40O5/c1-20(2)12-15-30(16-13-21(3)4)28-27(24(32)18-26(36-28)23-10-8-7-9-11-23)25(33)19-31(35,29(30)34)17-14-22(5)6/h7-14,24,26,32,35H,15-19H2,1-6H3
SMILES CC(C)=CCC1(O)CC(=O)C2=C(OC(C3=CC=CC=C3)CC2O)C(CC=C(C)C)(CC=C(C)C)C1=O
InChI Key LRYJYQKNRIGCKD-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p62.s440.d2282
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D2282
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 2024-04-22T16:24:07.566484
MetadataModified 2024-09-23T09:33:36.284890
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 : 297.9949 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.