Dataset

YAC_4B (Compound 14) Rotenone.hmbc

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

Chemical Info

molecular Image
InChI InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
SMILES C=C(C)[C@H]1CC2=C(C=CC3=C2O[C@@H]2COC4=CC(OC)=C(OC)C=C4[C@@H]2C3=O)O1
InChI Key JUVIOZPCNVVQFO-HBGVWJBISA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p62.s434.d2228
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D2228
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 2024-04-22T16:22:12.937609
MetadataModified 2024-09-23T09:33:23.514109
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 : 298.0021 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