Np mrd loader

Record Information
Version2.0
Created at2023-09-27 00:01:33 UTC
Updated at2024-09-03 04:17:15 UTC
NP-MRD IDNP0331867
Natural Product DOIhttps://doi.org/10.57994/0973
Secondary Accession NumbersNone
Natural Product Identification
Common NameOrmosianine B
DescriptionOrmosianine B belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Based on a literature review very few articles have been published on Ormosianine B.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC11H16N2O2
Average Mass208.2610 Da
Monoisotopic Mass208.12118 Da
IUPAC Name(1S,5S)-3-(but-3-en-1-yl)-3,7-diazabicyclo[3.3.1]nonane-2,6-dione
Traditional Name(1S,5S)-3-(but-3-en-1-yl)-3,7-diazabicyclo[3.3.1]nonane-2,6-dione
CAS Registry NumberNot Available
SMILES
C=CCCN1C[C@@H]2C[C@@H](CNC2=O)C1=O
InChI Identifier
InChI=1S/C11H16N2O2/c1-2-3-4-13-7-9-5-8(11(13)15)6-12-10(9)14/h2,8-9H,1,3-7H2,(H,12,14)/t8-,9-/m0/s1
InChI KeyRFEDJMCRRJYDTN-IUCAKERBSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 101 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
1D NMR13C NMR Spectrum (1D, 101 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 beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentBeta amino acids and derivatives
Alternative Parents
Substituents
  • Beta amino acid or derivatives
  • Piperidinecarboxamide
  • 3-piperidinecarboxamide
  • Piperidinone
  • Delta-lactam
  • Fatty acyl
  • Piperidine
  • N-acyl-amine
  • Fatty amide
  • Tertiary carboxylic acid amide
  • Lactam
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • 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
logP-0.32ChemAxon
pKa (Strongest Acidic)14.53ChemAxon
pKa (Strongest Basic)-0.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.41 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity56.57 m³·mol⁻¹ChemAxon
Polarizability22.17 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