Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 16:21:15 UTC |
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Updated at | 2022-09-12 16:21:15 UTC |
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NP-MRD ID | NP0330725 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 9-(2h-1,3-benzodioxol-5-yl)-4-{[(2s,3r,4s,5r)-4,5-dihydroxy-3-{[(2r,3r,4r,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6,7-dimethoxy-3h-naphtho[2,3-c]furan-1-one |
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Description | 9-(2H-1,3-benzodioxol-5-yl)-4-{[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6,7-dimethoxy-1H,3H-naphtho[2,3-c]furan-1-one belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. Based on a literature review very few articles have been published on 9-(2H-1,3-benzodioxol-5-yl)-4-{[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6,7-dimethoxy-1H,3H-naphtho[2,3-c]furan-1-one. |
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Structure | COC1=C(OC)C=C2C(=C1)C(O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)=C1COC(=O)C1=C2C1=CC=C2OCOC2=C1 InChI=1S/C32H34O16/c1-40-18-6-13-14(7-19(18)41-2)28(15-9-42-30(39)23(15)22(13)12-3-4-17-20(5-12)45-11-44-17)47-32-29(24(35)16(34)10-43-32)48-31-27(38)26(37)25(36)21(8-33)46-31/h3-7,16,21,24-27,29,31-38H,8-11H2,1-2H3/t16-,21-,24+,25+,26-,27-,29-,31-,32+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C32H34O16 |
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Average Mass | 674.6080 Da |
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Monoisotopic Mass | 674.18469 Da |
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IUPAC Name | 9-(2H-1,3-benzodioxol-5-yl)-4-{[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6,7-dimethoxy-1H,3H-naphtho[2,3-c]furan-1-one |
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Traditional Name | 9-(2H-1,3-benzodioxol-5-yl)-4-{[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6,7-dimethoxy-3H-naphtho[2,3-c]furan-1-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(OC)C=C2C(=C1)C(O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)=C1COC(=O)C1=C2C1=CC=C2OCOC2=C1 |
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InChI Identifier | InChI=1S/C32H34O16/c1-40-18-6-13-14(7-19(18)41-2)28(15-9-42-30(39)23(15)22(13)12-3-4-17-20(5-12)45-11-44-17)47-32-29(24(35)16(34)10-43-32)48-31-27(38)26(37)25(36)21(8-33)46-31/h3-7,16,21,24-27,29,31-38H,8-11H2,1-2H3/t16-,21-,24+,25+,26-,27-,29-,31-,32+/m1/s1 |
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InChI Key | FQPOABZHQIFORM-MJJPSPLWSA-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 lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. |
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Kingdom | Organic compounds |
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Super Class | Lignans, neolignans and related compounds |
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Class | Lignan glycosides |
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Sub Class | Not Available |
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Direct Parent | Lignan glycosides |
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Alternative Parents | |
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Substituents | - Lignan glycoside
- Arylnaphthalene lignan skeleton
- Lignan lactone
- Phenolic glycoside
- Naphthofuran
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Isobenzofuranone
- Naphthalene
- Phthalide
- Isocoumaran
- Benzodioxole
- Anisole
- Alkyl aryl ether
- Benzenoid
- Oxane
- Carboxylic acid ester
- Lactone
- Secondary alcohol
- Acetal
- Ether
- Organoheterocyclic compound
- Carboxylic acid derivative
- Oxacycle
- Monocarboxylic acid or derivatives
- Polyol
- Organic oxygen compound
- Alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Primary 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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