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Record Information
Version2.0
Created at2022-09-04 18:03:03 UTC
Updated at2022-09-04 18:03:03 UTC
NP-MRD IDNP0199412
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1r,10s,12s,13e,18r)-13-ethylidene-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵]octadeca-2,4,6,8-tetraene-18-carbaldehyde
Description(1R,10S,12S,13E,18R)-13-ethylidene-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵]Octadeca-2,4,6,8-tetraene-18-carbaldehyde belongs to the class of organic compounds known as akuammilan and related alkaloids. These are alkaloids with a structure based on either the akuammilan skeleton. The ring system in this group is formed from a precursor of the corynantheine type by bond formation between C-16 and C-7. Variations in this subgroup include, among others, alkaloids derived by C-3 to N-4 bond fission, as well as alkaloids in which the N-4 to C-5 bond in the Akuammiline skeleton has been severed. (1r,10s,12s,13e,18r)-13-ethylidene-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵]octadeca-2,4,6,8-tetraene-18-carbaldehyde is found in Kopsia arborea. Based on a literature review very few articles have been published on (1R,10S,12S,13E,18R)-13-ethylidene-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵]Octadeca-2,4,6,8-tetraene-18-carbaldehyde.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC19H20N2O
Average Mass292.3820 Da
Monoisotopic Mass292.15756 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
C\C=C1\CN2CC[C@]34[C@H](C=O)[C@@H]1C[C@H]2C3=NC1=CC=CC=C41
InChI Identifier
InChI=1S/C19H20N2O/c1-2-12-10-21-8-7-19-14-5-3-4-6-16(14)20-18(19)17(21)9-13(12)15(19)11-22/h2-6,11,13,15,17H,7-10H2,1H3/b12-2-/t13-,15-,17+,19+/m1/s1
InChI KeyCDQVTPAIXDKASQ-SHWFNUFLSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Kopsia arboreaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as akuammilan and related alkaloids. These are alkaloids with a structure based on either the akuammilan skeleton. The ring system in this group is formed from a precursor of the corynantheine type by bond formation between C-16 and C-7. Variations in this subgroup include, among others, alkaloids derived by C-3 to N-4 bond fission, as well as alkaloids in which the N-4 to C-5 bond in the Akuammiline skeleton has been severed.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassAkuammilan and related alkaloids
Sub ClassNot Available
Direct ParentAkuammilan and related alkaloids
Alternative Parents
Substituents
  • Akuammilan skeleton
  • Quinolizidine
  • 3-alkylindole
  • Indole or derivatives
  • Aralkylamine
  • Piperidine
  • Benzenoid
  • Ketimine
  • Tertiary aliphatic amine
  • Tertiary amine
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Azacycle
  • Aldehyde
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organic oxygen compound
  • Imine
  • Carbonyl group
  • Amine
  • Organic nitrogen compound
  • 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
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 Compound163194767
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]