Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 07:00:33 UTC |
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Updated at | 2022-09-09 07:00:33 UTC |
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NP-MRD ID | NP0280945 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,5r,6r,7r)-7-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6-methyl-5-(prop-2-en-1-yl)bicyclo[3.2.1]oct-3-ene-2,8-dione |
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Description | 89104-59-6 Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. (1r,5r,6r,7r)-7-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6-methyl-5-(prop-2-en-1-yl)bicyclo[3.2.1]oct-3-ene-2,8-dione is found in Ocotea porosa and Ocotea veraguensis. Based on a literature review very few articles have been published on 89104-59-6. |
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Structure | COC1=CC(=CC=C1O)[C@@H]1[C@@H](C)[C@]2(CC=C)C=C(OC)C(=O)[C@H]1C2=O InChI=1S/C20H22O5/c1-5-8-20-10-15(25-4)18(22)17(19(20)23)16(11(20)2)12-6-7-13(21)14(9-12)24-3/h5-7,9-11,16-17,21H,1,8H2,2-4H3/t11-,16+,17+,20+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H22O5 |
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Average Mass | 342.3910 Da |
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Monoisotopic Mass | 342.14672 Da |
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IUPAC Name | (1R,5R,6R,7R)-7-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6-methyl-5-(prop-2-en-1-yl)bicyclo[3.2.1]oct-3-ene-2,8-dione |
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Traditional Name | (1R,5R,6R,7R)-7-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6-methyl-5-(prop-2-en-1-yl)bicyclo[3.2.1]oct-3-ene-2,8-dione |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=CC=C1O)[C@@H]1[C@@H](C)[C@]2(CC=C)C=C(OC)C(=O)[C@H]1C2=O |
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InChI Identifier | InChI=1S/C20H22O5/c1-5-8-20-10-15(25-4)18(22)17(19(20)23)16(11(20)2)12-6-7-13(21)14(9-12)24-3/h5-7,9-11,16-17,21H,1,8H2,2-4H3/t11-,16+,17+,20+/m1/s1 |
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InChI Key | WDPDGHCWVZXPFP-NBSNSOTFSA-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | Methoxyphenols |
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Direct Parent | Methoxyphenols |
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Alternative Parents | |
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Substituents | - Methoxyphenol
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Cyclohexenone
- 1,3-diketone
- Monocyclic benzene moiety
- 1,3-dicarbonyl compound
- Ketone
- Ether
- Organic oxygen compound
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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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