Dataset

YAC_4C (Compound 16) 12a-Hydroxyrotenone.tocsy

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

Chemical Info

molecular Image
InChI InChI=1S/C23H22O7/c1-11(2)16-7-13-15(29-16)6-5-12-21(13)30-20-10-28-17-9-19(27-4)18(26-3)8-14(17)23(20,25)22(12)24/h5-6,8-9,16,20,25H,1,7,10H2,2-4H3/t16-,20-,23-/m1/s1
SMILES C=C(C)[C@H]1CC2=C(C=CC3=C2O[C@@H]2COC4=CC(OC)=C(OC)C=C4[C@]2(O)C3=O)O1
InChI Key JFVKWCYZKMUTLH-AYPBNUJASA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p62.s433.d2215
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D2215
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 2024-04-22T16:21:41.459672
MetadataModified 2025-02-03T15:54:47.112244
MetadataPublished 2024-03-05 20:39:34
Field Value
Measurement Technique total correlation spectroscopy
Measurement Variables
NMR solvent : CDCl3

acquisition nucleus : 1H , 1H

NMR spectrum by dimensionality : 2

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

Temperature : 297.9982 K

irradiation frequency : 800.066 MHz , 800.066 MHz

magnetic field strength : 18.790826226708365 Tesla

number of scans : 2 scans

nuclear magnetic resonance pulse sequence : dipsi2gpphzs

Spectral Width : 20.0303046547585 , 20.0303046547585

number of data points : 3 points

relaxation time measurement : 1.5 seconds

Data-Source Molecule ID Data-Source
60026042 NMRShiftDB
123103188 PubChem: Thomson Pharma
509-96-6 ACToR
68184 PubChem
HMDB0034145 Human Metabolome Database
MTBLC68051 Metabolights
CHEMBL240545 ChEMBL
C10464 KEGG Ligand
CB41484379 ChemicalBook
50480247 BindingDB
J12.204A Nikkaji
68051 ChEBI
ZINC000004098734 ZINC
The data in this table is sourced from UniChem at EBI.