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 2024-09-23T09:33:19.782829
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

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