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Record Information
Version1.0
Created at2022-09-05 22:29:20 UTC
Updated at2022-09-05 22:29:20 UTC
NP-MRD IDNP0221018
Secondary Accession NumbersNone
Natural Product Identification
Common Name(7s,10s)-7-benzyl-4-[(2r)-butan-2-yl]-6,10-dihydroxy-15-oxa-2,5,8-triazatricyclo[8.5.0.0³,⁸]pentadeca-1,3,5,11,13-pentaen-9-one
Description(7S,10S)-7-benzyl-4-[(2R)-butan-2-yl]-6,10-dihydroxy-15-oxa-2,5,8-triazatricyclo[8.5.0.0³,⁸]Pentadeca-1,3,5,11,13-pentaen-9-one belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review very few articles have been published on (7S,10S)-7-benzyl-4-[(2R)-butan-2-yl]-6,10-dihydroxy-15-oxa-2,5,8-triazatricyclo[8.5.0.0³,⁸]Pentadeca-1,3,5,11,13-pentaen-9-one.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC22H23N3O4
Average Mass393.4430 Da
Monoisotopic Mass393.16886 Da
IUPAC Name(7S,10S)-7-benzyl-4-[(2R)-butan-2-yl]-6,10-dihydroxy-15-oxa-2,5,8-triazatricyclo[8.5.0.0^{3,8}]pentadeca-1,3,5,11,13-pentaen-9-one
Traditional Name(7S,10S)-7-benzyl-4-[(2R)-butan-2-yl]-6,10-dihydroxy-15-oxa-2,5,8-triazatricyclo[8.5.0.0^{3,8}]pentadeca-1,3,5,11,13-pentaen-9-one
CAS Registry NumberNot Available
SMILES
CC[C@@H](C)C1=C2N=C3OC=CC=C[C@@]3(O)C(=O)N2[C@@H](CC2=CC=CC=C2)C(O)=N1
InChI Identifier
InChI=1S/C22H23N3O4/c1-3-14(2)17-18-24-20-22(28,11-7-8-12-29-20)21(27)25(18)16(19(26)23-17)13-15-9-5-4-6-10-15/h4-12,14,16,28H,3,13H2,1-2H3,(H,23,26)/t14-,16+,22+/m1/s1
InChI KeyKEGQNQRTFBYGDC-RQVMVGKASA-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentPyrimidones
Alternative Parents
Substituents
  • Pyrimidone
  • Monocyclic benzene moiety
  • Hydropyrimidine
  • 1,2,5,6-tetrahydropyrimidine
  • Benzenoid
  • Tertiary alcohol
  • Tertiary carboxylic acid amide
  • Cyclic carboximidic acid
  • Carboxamide group
  • Imido ester
  • Lactam
  • Azacycle
  • Carboxylic acid derivative
  • Oxacycle
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Alcohol
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • 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
logP3.19ChemAxon
pKa (Strongest Acidic)4.25ChemAxon
pKa (Strongest Basic)1.86ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area94.72 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity119.38 m³·mol⁻¹ChemAxon
Polarizability40.89 ųChemAxon
Number of Rings4ChemAxon
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 Compound163006909
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]