Np mrd loader

Record Information
Version2.0
Created at2024-01-09 12:14:12 UTC
Updated at2024-09-03 04:18:52 UTC
NP-MRD IDNP0332347
Natural Product DOIhttps://doi.org/10.57994/1549
Secondary Accession NumbersNone
Natural Product Identification
Common Namecompound 6 in CD3OD
Description compound 6 in CD3OD was first documented in 2024 (PMID: 38447084).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC12H14O4
Average Mass222.2400 Da
Monoisotopic Mass222.08921 Da
IUPAC Name(2E)-3-[(1R,6R,7S)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]prop-2-enal
Traditional Name(2E)-3-[(1R,6R,7S)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]prop-2-enal
CAS Registry NumberNot Available
SMILES
[H]C(=O)\C=C\[C@]1(C)[C@]2([H])OC(=O)C1(C)C(=O)[C@@H]2C
InChI Identifier
InChI=1S/C12H14O4/c1-7-8(14)12(3)10(15)16-9(7)11(12,2)5-4-6-13/h4-7,9H,1-3H3/b5-4+/t7-,9+,11+,12?/m0/s1
InChI KeyVZPBUAYLKRPQCZ-HLIWPEKXSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
ROESY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)838071903@qq.comjinan universityFuLong Lin2024-01-09View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)838071903@qq.comjinan universityFuLong Lin2024-01-09View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)838071903@qq.comjinan universityFuLong Lin2024-01-09View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)838071903@qq.comjinan universityFuLong Lin2024-01-09View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)838071903@qq.comjinan universityFuLong Lin2024-01-09View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)838071903@qq.comjinan universityFuLong Lin2024-01-09View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)838071903@qq.comjinan universityFuLong Lin2024-01-09View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 400.133121014, CD3OD, simulated)838071903@qq.comjinan universityFuLong Lin2024-05-02View Spectrum
Species
Species of Origin
Species NameSourceReference
sp. JNU18266-04
      Not Available
Chemical Taxonomy
ClassificationNot classified
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
logP1.46ChemAxon
pKa (Strongest Acidic)19.52ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area60.44 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity56.94 m³·mol⁻¹ChemAxon
Polarizability22.25 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available