Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 05:57:52 UTC |
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Updated at | 2022-09-08 05:57:52 UTC |
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NP-MRD ID | NP0262942 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-methoxy-4-[7-methoxy-3-(3-methylbutoxy)-5-[3-(3-methylbutoxy)prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]phenol |
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Description | 2-Methoxy-4-[7-methoxy-3-(3-methylbutoxy)-5-[3-(3-methylbutoxy)prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]phenol belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Based on a literature review very few articles have been published on 2-methoxy-4-[7-methoxy-3-(3-methylbutoxy)-5-[3-(3-methylbutoxy)prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]phenol. |
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Structure | COC1=C2OC(C(OCCC(C)C)C2=CC(C=CCOCCC(C)C)=C1)C1=CC=C(O)C(OC)=C1 InChI=1S/C29H40O6/c1-19(2)11-14-33-13-7-8-21-16-23-28(26(17-21)32-6)35-27(29(23)34-15-12-20(3)4)22-9-10-24(30)25(18-22)31-5/h7-10,16-20,27,29-30H,11-15H2,1-6H3 |
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Synonyms | Not Available |
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Chemical Formula | C29H40O6 |
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Average Mass | 484.6330 Da |
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Monoisotopic Mass | 484.28249 Da |
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IUPAC Name | 2-methoxy-4-[7-methoxy-3-(3-methylbutoxy)-5-[3-(3-methylbutoxy)prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]phenol |
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Traditional Name | 2-methoxy-4-[7-methoxy-3-(3-methylbutoxy)-5-[3-(3-methylbutoxy)prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]phenol |
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CAS Registry Number | Not Available |
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SMILES | COC1=C2OC(C(OCCC(C)C)C2=CC(C=CCOCCC(C)C)=C1)C1=CC=C(O)C(OC)=C1 |
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InChI Identifier | InChI=1S/C29H40O6/c1-19(2)11-14-33-13-7-8-21-16-23-28(26(17-21)32-6)35-27(29(23)34-15-12-20(3)4)22-9-10-24(30)25(18-22)31-5/h7-10,16-20,27,29-30H,11-15H2,1-6H3 |
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InChI Key | BWSBORINMLRUII-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | 2-arylbenzofuran flavonoids |
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Sub Class | Not Available |
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Direct Parent | 2-arylbenzofuran flavonoids |
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Alternative Parents | |
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Substituents | - 2-arylbenzofuran flavonoid
- Methoxyphenol
- Coumaran
- Phenoxy compound
- Anisole
- Methoxybenzene
- Styrene
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Oxacycle
- Dialkyl ether
- Ether
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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