Np mrd loader

Record Information
Version2.0
Created at2024-01-30 08:08:30 UTC
Updated at2024-09-03 04:19:16 UTC
NP-MRD IDNP0332452
Natural Product DOIhttps://doi.org/10.57994/1695
Secondary Accession NumbersNone
Natural Product Identification
Common Name(9Z)-9-methoxystrobilurin B
DescriptionMethyl (2E,3Z,5E)-6-(4-chloro-3-methoxyphenyl)-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review very few articles have been published on methyl (2E,3Z,5E)-6-(4-chloro-3-methoxyphenyl)-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate.
Structure
Thumb
Synonyms
ValueSource
Methyl (2E,3Z,5E)-6-(4-chloro-3-methoxyphenyl)-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoic acidGenerator
Chemical FormulaC18H21ClO5
Average Mass352.8100 Da
Monoisotopic Mass352.10775 Da
IUPAC Namemethyl (2E,3Z,5E)-6-(4-chloro-3-methoxyphenyl)-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate
Traditional Namemethyl (2E,3Z,5E)-6-(4-chloro-3-methoxyphenyl)-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate
CAS Registry NumberNot Available
SMILES
CO\C=C(\C(=O)OC)/C(/C)=C(\OC)/C=C/C1=CC=C(Cl)C(OC)=C1
InChI Identifier
InChI=1S/C18H21ClO5/c1-12(14(11-21-2)18(20)24-5)16(22-3)9-7-13-6-8-15(19)17(10-13)23-4/h6-11H,1-5H3/b9-7+,14-11+,16-12-
InChI KeyYMXFXCLZQAQAGG-UKRSBOIISA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D_DEPT NMR13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)jittra.kor@biotec.or.thNot AvailableJittra Kornsakulkarn2024-05-02View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, C3D6O, experimental)jittra.kor@biotec.or.thNot AvailableJittra Kornsakulkarn2024-01-30View Spectrum
HMQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, C3D6O, experimental)jittra.kor@biotec.or.thNot AvailableJittra Kornsakulkarn2024-01-30View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, C3D6O, experimental)jittra.kor@biotec.or.thNot AvailableJittra Kornsakulkarn2024-01-30View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, C3D6O, experimental)jittra.kor@biotec.or.thNot AvailableJittra Kornsakulkarn2024-01-30View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, C3D6O, experimental)jittra.kor@biotec.or.thNot AvailableJittra Kornsakulkarn2024-01-30View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, C2D6OS, experimental)jittra.kor@biotec.or.thNot AvailableJittra Kornsakulkarn2024-01-30View Spectrum
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
xtbgensis TBRC-BCC 18687
      Not Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAnisoles
Direct ParentAnisoles
Alternative Parents
Substituents
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Styrene
  • Alkyl aryl ether
  • Fatty acid ester
  • Halobenzene
  • Chlorobenzene
  • Aryl chloride
  • Fatty acyl
  • Monocyclic benzene moiety
  • Aryl halide
  • Vinylogous ester
  • Alpha,beta-unsaturated carboxylic ester
  • Methyl ester
  • Enoate ester
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Ether
  • Organic oxygen compound
  • Carbonyl group
  • Organochloride
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organohalogen compound
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP4.4ALOGPS
logP3.23ChemAxon
logS-5.2ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area53.99 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity96.07 m³·mol⁻¹ChemAxon
Polarizability36.83 ųChemAxon
Number of Rings1ChemAxon
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 Compound101516515
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available