| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-01 19:50:49 UTC |
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| Updated at | 2022-09-01 19:50:49 UTC |
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| NP-MRD ID | NP0141506 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1r)-5,10-dihydroxy-1,7-dimethoxy-3-methyl-1h-cyclohexa[g]isochromene-6,9-dione |
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| Description | (1R)-5,10-dihydroxy-1,7-dimethoxy-3-methyl-1H,6H,9H-cyclohexa[g]isochromene-6,9-dione belongs to the class of organic compounds known as isochromanequinones. These are polycyclic compounds containing an isochromanequinone, which is structurally characterized by a quinone fused to an isochromane, and forming a naphtho[2,3-c]pyran-6,9-dione skeleton. (1r)-5,10-dihydroxy-1,7-dimethoxy-3-methyl-1h-cyclohexa[g]isochromene-6,9-dione is found in Fusarium solani. Based on a literature review very few articles have been published on (1R)-5,10-dihydroxy-1,7-dimethoxy-3-methyl-1H,6H,9H-cyclohexa[g]isochromene-6,9-dione. |
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| Structure | CO[C@@H]1OC(C)=CC2=C1C(O)=C1C(=O)C=C(OC)C(=O)C1=C2O InChI=1S/C16H14O7/c1-6-4-7-10(16(22-3)23-6)15(20)11-8(17)5-9(21-2)14(19)12(11)13(7)18/h4-5,16,18,20H,1-3H3/t16-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C16H14O7 |
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| Average Mass | 318.2810 Da |
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| Monoisotopic Mass | 318.07395 Da |
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| IUPAC Name | (1R)-5,10-dihydroxy-1,7-dimethoxy-3-methyl-1H,6H,9H-cyclohexa[g]isochromene-6,9-dione |
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| Traditional Name | (1R)-5,10-dihydroxy-1,7-dimethoxy-3-methyl-1H-cyclohexa[g]isochromene-6,9-dione |
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| CAS Registry Number | Not Available |
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| SMILES | CO[C@@H]1OC(C)=CC2=C1C(O)=C1C(=O)C=C(OC)C(=O)C1=C2O |
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| InChI Identifier | InChI=1S/C16H14O7/c1-6-4-7-10(16(22-3)23-6)15(20)11-8(17)5-9(21-2)14(19)12(11)13(7)18/h4-5,16,18,20H,1-3H3/t16-/m1/s1 |
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| InChI Key | OKIWKPRHWNPATK-MRXNPFEDSA-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 isochromanequinones. These are polycyclic compounds containing an isochromanequinone, which is structurally characterized by a quinone fused to an isochromane, and forming a naphtho[2,3-c]pyran-6,9-dione skeleton. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Isochromanequinones |
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| Sub Class | Not Available |
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| Direct Parent | Isochromanequinones |
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| Alternative Parents | |
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| Substituents | - Isochromanequinone
- Naphthopyranone
- Naphthopyran
- Naphthoquinone
- Isochromene
- Benzopyran
- Isochromane
- Naphthalene
- 2-benzopyran
- Aryl ketone
- Quinone
- Pyranone
- Benzenoid
- Pyran
- Vinylogous ester
- Vinylogous acid
- Ketone
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Hydrocarbon derivative
- Organic oxide
- 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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