Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 03:16:33 UTC |
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Updated at | 2022-09-10 03:16:34 UTC |
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NP-MRD ID | NP0294634 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r)-10-hydroxy-8-[(4r,5s)-5-hydroxy-4-(hydroxymethyl)-1,3-dioxan-2-yl]-3-methyl-1-propyl-1h-cyclohexa[g]isochromene-6,9-dione |
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Description | (1R)-10-hydroxy-8-[(4R,5S)-5-hydroxy-4-(hydroxymethyl)-1,3-dioxan-2-yl]-3-methyl-1-propyl-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. Based on a literature review very few articles have been published on (1R)-10-hydroxy-8-[(4R,5S)-5-hydroxy-4-(hydroxymethyl)-1,3-dioxan-2-yl]-3-methyl-1-propyl-1H,6H,9H-cyclohexa[g]isochromene-6,9-dione. |
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Structure | CCC[C@H]1OC(C)=CC2=CC3=C(C(O)=C12)C(=O)C(=CC3=O)C1OC[C@H](O)[C@@H](CO)O1 InChI=1S/C22H24O8/c1-3-4-16-18-11(5-10(2)29-16)6-12-14(24)7-13(20(26)19(12)21(18)27)22-28-9-15(25)17(8-23)30-22/h5-7,15-17,22-23,25,27H,3-4,8-9H2,1-2H3/t15-,16+,17+,22?/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C22H24O8 |
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Average Mass | 416.4260 Da |
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Monoisotopic Mass | 416.14712 Da |
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IUPAC Name | (1R)-10-hydroxy-8-[(4R,5S)-5-hydroxy-4-(hydroxymethyl)-1,3-dioxan-2-yl]-3-methyl-1-propyl-1H,6H,9H-cyclohexa[g]isochromene-6,9-dione |
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Traditional Name | (1R)-10-hydroxy-8-[(4R,5S)-5-hydroxy-4-(hydroxymethyl)-1,3-dioxan-2-yl]-3-methyl-1-propyl-1H-cyclohexa[g]isochromene-6,9-dione |
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CAS Registry Number | Not Available |
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SMILES | CCC[C@H]1OC(C)=CC2=CC3=C(C(O)=C12)C(=O)C(=CC3=O)C1OC[C@H](O)[C@@H](CO)O1 |
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InChI Identifier | InChI=1S/C22H24O8/c1-3-4-16-18-11(5-10(2)29-16)6-12-14(24)7-13(20(26)19(12)21(18)27)22-28-9-15(25)17(8-23)30-22/h5-7,15-17,22-23,25,27H,3-4,8-9H2,1-2H3/t15-,16+,17+,22?/m0/s1 |
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InChI Key | DRXHQLTVRTWTGH-UMDQJPCGSA-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 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
- 2-benzopyran
- Naphthalene
- Isochromane
- Benzopyran
- Isochromene
- Aryl ketone
- Quinone
- 1-hydroxy-4-unsubstituted benzenoid
- Pyranone
- Benzenoid
- Pyran
- Meta-dioxane
- Vinylogous acid
- Secondary alcohol
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- 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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