Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 23:55:26 UTC |
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Updated at | 2022-09-09 23:55:26 UTC |
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NP-MRD ID | NP0292402 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5,7-dihydroxy-2-[(2r,6r)-1-hydroxy-2,6-dimethoxy-4-oxocyclohexyl]chromen-4-one |
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Description | 5,7-Dihydroxy-2-[(2R,6R)-1-hydroxy-2,6-dimethoxy-4-oxocyclohexyl]-4H-chromen-4-one belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. 5,7-dihydroxy-2-[(2r,6r)-1-hydroxy-2,6-dimethoxy-4-oxocyclohexyl]chromen-4-one is found in Macrothelypteris torresiana. Based on a literature review very few articles have been published on 5,7-dihydroxy-2-[(2R,6R)-1-hydroxy-2,6-dimethoxy-4-oxocyclohexyl]-4H-chromen-4-one. |
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Structure | CO[C@@H]1CC(=O)C[C@@H](OC)C1(O)C1=CC(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C17H18O8/c1-23-13-5-9(19)6-14(24-2)17(13,22)15-7-11(21)16-10(20)3-8(18)4-12(16)25-15/h3-4,7,13-14,18,20,22H,5-6H2,1-2H3/t13-,14-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C17H18O8 |
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Average Mass | 350.3230 Da |
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Monoisotopic Mass | 350.10017 Da |
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IUPAC Name | 5,7-dihydroxy-2-[(2R,6R)-1-hydroxy-2,6-dimethoxy-4-oxocyclohexyl]-4H-chromen-4-one |
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Traditional Name | 5,7-dihydroxy-2-[(2R,6R)-1-hydroxy-2,6-dimethoxy-4-oxocyclohexyl]chromen-4-one |
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CAS Registry Number | Not Available |
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SMILES | CO[C@@H]1CC(=O)C[C@@H](OC)C1(O)C1=CC(=O)C2=C(O)C=C(O)C=C2O1 |
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InChI Identifier | InChI=1S/C17H18O8/c1-23-13-5-9(19)6-14(24-2)17(13,22)15-7-11(21)16-10(20)3-8(18)4-12(16)25-15/h3-4,7,13-14,18,20,22H,5-6H2,1-2H3/t13-,14-/m1/s1 |
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InChI Key | MZUPRMHPNSKUQZ-ZIAGYGMSSA-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 chromones. Chromones are compounds containing a benzopyran-4-one moiety. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrans |
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Sub Class | 1-benzopyrans |
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Direct Parent | Chromones |
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Alternative Parents | |
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Substituents | - Chromone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Cyclitol or derivatives
- Pyran
- Benzenoid
- Cyclic alcohol
- Heteroaromatic compound
- Tertiary alcohol
- Vinylogous acid
- Ketone
- Cyclic ketone
- Ether
- Dialkyl ether
- Oxacycle
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Organic oxide
- Carbonyl group
- 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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