Np mrd loader

Record Information
Version2.0
Created at2021-06-19 23:45:29 UTC
Updated at2021-06-30 00:02:43 UTC
NP-MRD IDNP0033124
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,2-bis(2,3,6-tribromo-4,5-dihydroxyphenyl)ethane
Provided ByJEOL DatabaseJEOL Logo
Description3,4,6-Tribromo-5-[2-(2,3,6-tribromo-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. 1,2-bis(2,3,6-tribromo-4,5-dihydroxyphenyl)ethane is found in Symphyocladia latiuscula. 1,2-bis(2,3,6-tribromo-4,5-dihydroxyphenyl)ethane was first documented in 2007 (Duan, X. -J., et al.). Based on a literature review very few articles have been published on 3,4,6-tribromo-5-[2-(2,3,6-tribromo-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC14H8Br6O4
Average Mass719.6380 Da
Monoisotopic Mass713.55229 Da
IUPAC Name3,4,6-tribromo-5-[2-(2,3,6-tribromo-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol
Traditional Name3,4,6-tribromo-5-[2-(2,3,6-tribromo-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol
CAS Registry NumberNot Available
SMILES
[H]OC1=C(Br)C(Br)=C(C(Br)=C1O[H])C([H])([H])C([H])([H])C1=C(Br)C(Br)=C(O[H])C(O[H])=C1Br
InChI Identifier
InChI=1S/C14H8Br6O4/c15-5-3(7(17)11(21)13(23)9(5)19)1-2-4-6(16)10(20)14(24)12(22)8(4)18/h21-24H,1-2H2
InChI KeyBZEYCLLGAOYHSK-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Symphyocladia latiusculaJEOL database
    • Duan, X. -J., et al, J. Nat. Prod. 70, 1210 (2007)
Chemical Taxonomy
Description Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassStilbenes
Sub ClassNot Available
Direct ParentStilbenes
Alternative Parents
Substituents
  • Stilbene
  • Catechol
  • 4-halophenol
  • 3-halophenol
  • 2-halophenol
  • 3-bromophenol
  • 2-bromophenol
  • 4-bromophenol
  • Bromobenzene
  • Halobenzene
  • Phenol
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl bromide
  • Benzenoid
  • Organohalogen compound
  • Organobromide
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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
logP6.55ALOGPS
logP7.91ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)6.8ChemAxon
pKa (Strongest Basic)-7.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area80.92 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity114.06 m³·mol⁻¹ChemAxon
Polarizability44.13 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID23076415
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16757397
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Duan, X. -J., et al. (2007). Duan, X. -J., et al, J. Nat. Prod. 70, 1210 (2007). J. Nat. Prod..