Dataset

YAC_4C (Compound 16) 12a-Hydroxyrotenone.hsqc

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.d2217
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D2217
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 2024-04-22T16:21:49.403755
MetadataModified 2024-09-23T09:33:21.576585
MetadataPublished 2024-03-05 20:39:34
Field Value
Measurement Technique heteronuclear single quantum 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 : 297.999 K

magnetic field strength : 18.790826226708365 Tesla

number of scans : 4 scans

nuclear magnetic resonance pulse sequence : hsqcedetgpsisp2.4

Spectral Width : [16.0242437015751, 180.085349883098]

number of data points : 3 points

relaxation time measurement : 1 seconds

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