Dataset

Compound_2_YAC_1F Rhodiflavan A.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/C30H38O4/c1-19(2)12-13-23-27(32)26-24(31)18-25(22-10-8-7-9-11-22)34-29(26)30(28(23)33,16-14-20(3)4)17-15-21(5)6/h7-12,14-15,24-25,31-32H,13,16-18H2,1-6H3
SMILES CC(C)=CCC1=C(O)C2=C(OC(C3=CC=CC=C3)CC2O)C(CC=C(C)C)(CC=C(C)C)C1=O
InChI Key YRXDJUUYGOJLBO-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p62.s445.d2328
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D2328
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 2024-04-22T16:27:34.173330
MetadataModified 2024-09-23T09:33:54.810193
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 : 297.9998 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.