Dataset

YAC_4B (Compound 14) Rotenone.c13

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.d2223
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D2223
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 2024-04-22T16:21:57.089824
MetadataModified 2024-09-23T09:33:20.345321
MetadataPublished 2024-03-05 20:39:34
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
NMR solvent : CDCl3

acquisition nucleus : ['13C']

NMR spectrum by dimensionality : 1

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

Temperature : 298.0009 K

magnetic field strength : 18.786823440300356 Tesla

number of scans : 2048 scans

nuclear magnetic resonance pulse sequence : zgzrse

Spectral Width : 248.510323310941

number of data points : 10 points

relaxation time measurement : 0.1 seconds

Data-Source Molecule ID Data-Source
60066336 NMRShiftDB
PD002240 ProbesDrugs
rotenone Atlas
03L9OT429T FDA SRS
15223194 PubChem: Thomson Pharma
12679-58-2 ACToR
83-79-4 ACToR
LSM-5260 LINCS
6758 PubChem
CB6397762 ChemicalBook
DB11457 DrugBank
HMDB0034436 Human Metabolome Database
777 Brenda
MTBLC28201 Metabolights
SCHEMBL42253 SureChEMBL
MCULE-7287067191 Mcule
510195 eMolecules
30157212 eMolecules
MCULE-7415617623 Mcule
DTXSID6021248 EPA CompTox Dashboard
LMPK12060007 LipidMaps
J108.000H Nikkaji
50135527 BindingDB
ROTENONE rxnorm
HY-B1756 MedChemExpress
PAXWAN CCDC
ZINC000003860715 ZINC
970 PDBe
C07593 KEGG Ligand
28201 ChEBI
CHEMBL429023 ChEMBL
The data in this table is sourced from UniChem at EBI.