Np mrd loader

Record Information
Version2.0
Created at2023-09-27 01:07:21 UTC
Updated at2024-09-03 04:17:18 UTC
NP-MRD IDNP0331880
Natural Product DOIhttps://doi.org/10.57994/0986
Secondary Accession NumbersNone
Natural Product Identification
Common NameOrmosianine J
DescriptionOrmosianine J belongs to the class of organic compounds known as quinolizidinones. Quinolizidinones are compounds containing a quinolizidine moiety which bears a ketone group. Based on a literature review very few articles have been published on Ormosianine J.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC15H22N2O3
Average Mass278.3520 Da
Monoisotopic Mass278.16304 Da
IUPAC Name(1S,2R,8S,9S)-11-(but-3-en-1-yl)-8-hydroxy-7,11-diazatricyclo[7.3.1.0^{2,7}]tridecane-6,10-dione
Traditional Name(1S,2R,8S,9S)-11-(but-3-en-1-yl)-8-hydroxy-7,11-diazatricyclo[7.3.1.0^{2,7}]tridecane-6,10-dione
CAS Registry NumberNot Available
SMILES
[H][C@]12CCCC(=O)N1[C@@H](O)[C@@H]1C[C@H]2CN(CCC=C)C1=O
InChI Identifier
InChI=1S/C15H22N2O3/c1-2-3-7-16-9-10-8-11(14(16)19)15(20)17-12(10)5-4-6-13(17)18/h2,10-12,15,20H,1,3-9H2/t10-,11+,12+,15-/m0/s1
InChI KeyZGQODMVWIXVHLR-YFCNSXCBSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
ROESY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)jinqiong@mail.kib.ac.cnNot AvailableNot Available2023-09-27View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)jinqiong@mail.kib.ac.cnNot AvailableNot Available2023-09-27View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)jinqiong@mail.kib.ac.cnNot AvailableNot Available2023-09-27View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)jinqiong@mail.kib.ac.cnNot AvailableNot Available2023-09-27View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)jinqiong@mail.kib.ac.cnNot AvailableNot Available2023-09-27View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)jinqiong@mail.kib.ac.cnNot AvailableNot Available2023-09-27View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)jinqiong@mail.kib.ac.cnNot AvailableNot Available2023-09-27View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)jinqiong@mail.kib.ac.cnNot AvailableNot Available2023-09-27View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
yunnanensis
      Not Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as quinolizidinones. These are compounds containing a quinolizidine moiety which bears a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolizidines
Sub ClassQuinolizidinones
Direct ParentQuinolizidinones
Alternative Parents
Substituents
  • Quinolizidinone
  • Piperidinecarboxamide
  • 3-piperidinecarboxamide
  • N-acyl-piperidine
  • Piperidinone
  • Delta-lactam
  • Piperidine
  • N-acyl-amine
  • Tertiary carboxylic acid amide
  • Lactam
  • Carboxamide group
  • Azacycle
  • Carboxylic acid derivative
  • Alkanolamine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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
logP0.16ChemAxon
pKa (Strongest Acidic)13.02ChemAxon
pKa (Strongest Basic)-0.94ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area60.85 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity74.26 m³·mol⁻¹ChemAxon
Polarizability29.55 ųChemAxon
Number of Rings3ChemAxon
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 ReferencesNot Available