Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 23:41:40 UTC |
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Updated at | 2022-09-09 23:41:40 UTC |
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NP-MRD ID | NP0292247 |
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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,4r,5r)-3,4-dihydroxy-5-methoxyoxan-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,4R,5R)-3,4-dihydroxy-5-methoxyoxan-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,4R,5R)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy}-6,7-dimethoxy-1H,3H-naphtho[2,3-c]furan-1-one. |
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Structure | CO[C@@H]1CO[C@@H](OC2=C3COC(=O)C3=C(C3=CC=C4OCOC4=C3)C3=CC(OC)=C(OC)C=C23)[C@H](O)[C@H]1O InChI=1S/C27H26O11/c1-31-17-7-13-14(8-18(17)32-2)25(38-27-24(29)23(28)20(33-3)10-35-27)15-9-34-26(30)22(15)21(13)12-4-5-16-19(6-12)37-11-36-16/h4-8,20,23-24,27-29H,9-11H2,1-3H3/t20-,23+,24-,27+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C27H26O11 |
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Average Mass | 526.4940 Da |
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Monoisotopic Mass | 526.14751 Da |
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IUPAC Name | 9-(2H-1,3-benzodioxol-5-yl)-4-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-methoxyoxan-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,4R,5R)-3,4-dihydroxy-5-methoxyoxan-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 | CO[C@@H]1CO[C@@H](OC2=C3COC(=O)C3=C(C3=CC=C4OCOC4=C3)C3=CC(OC)=C(OC)C=C23)[C@H](O)[C@H]1O |
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InChI Identifier | InChI=1S/C27H26O11/c1-31-17-7-13-14(8-18(17)32-2)25(38-27-24(29)23(28)20(33-3)10-35-27)15-9-34-26(30)22(15)21(13)12-4-5-16-19(6-12)37-11-36-16/h4-8,20,23-24,27-29H,9-11H2,1-3H3/t20-,23+,24-,27+/m1/s1 |
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InChI Key | MHFFMNJSTPVFLD-ULGZCJNSSA-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
- Glycosyl compound
- O-glycosyl compound
- Isobenzofuranone
- Phthalide
- Naphthalene
- Isocoumaran
- Benzodioxole
- Anisole
- Alkyl aryl ether
- Benzenoid
- Monosaccharide
- Oxane
- Carboxylic acid ester
- Secondary alcohol
- 1,2-diol
- Lactone
- Acetal
- Oxacycle
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Dialkyl ether
- Ether
- Organoheterocyclic compound
- Alcohol
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- 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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