Np mrd loader

Record Information
Version2.0
Created at2023-10-06 12:00:38 UTC
Updated at2024-09-03 04:17:26 UTC
NP-MRD IDNP0331926
Natural Product DOIhttps://doi.org/10.57994/1034
Secondary Accession NumbersNone
Natural Product Identification
Common NameNot named
DescriptionNot named belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. Based on a literature review very few articles have been published on Not named.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC18H23NO3
Average Mass301.3860 Da
Monoisotopic Mass301.16779 Da
IUPAC Name9-(4-oxo-1,4-dihydroquinolin-2-yl)nonanoic acid
Traditional Name9-(4-oxo-1H-quinolin-2-yl)nonanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CCCCCCCCC1=CC(=O)C2=CC=CC=C2N1
InChI Identifier
InChI=1S/C18H23NO3/c20-17-13-14(19-16-11-8-7-10-15(16)17)9-5-3-1-2-4-6-12-18(21)22/h7-8,10-11,13H,1-6,9,12H2,(H,19,20)(H,21,22)
InChI KeyNSMNKHOMMSLYFV-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-05View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-05View Spectrum
ROESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-05View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-05View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-05View Spectrum
TOCSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-05View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-05View Spectrum
H2BC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-05View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-05View Spectrum
H2BC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-05View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-05View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-05View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-05View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-05View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-05View Spectrum
ROESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-05View Spectrum
TOCSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-05View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-05View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-05View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-05View Spectrum
ROESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-05View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-05View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-05View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-05View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-05View Spectrum
H2BC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-05View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-05View Spectrum
TOCSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-05View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-05View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-05View Spectrum
ROESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-05View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-05View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-05View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-05View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassQuinolones and derivatives
Direct ParentHydroquinolones
Alternative Parents
Substituents
  • Dihydroquinolone
  • Dihydroquinoline
  • 2-halopyridine
  • Hydroxypyridine
  • Tetrahydropyridine
  • Heterocyclic fatty acid
  • Branched fatty acid
  • Fatty acyl
  • Alpha-branched alpha,beta-unsaturated-ketone
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Vinylogous amide
  • Alpha,beta-unsaturated ketone
  • Enone
  • Acryloyl-group
  • Amino acid
  • Ketone
  • Amino acid or derivatives
  • Azacycle
  • Secondary amine
  • Monocarboxylic acid or derivatives
  • Secondary aliphatic amine
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.47ChemAxon
pKa (Strongest Acidic)5.02ChemAxon
pKa (Strongest Basic)1.54ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity89.23 m³·mol⁻¹ChemAxon
Polarizability34.84 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References