Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:19:10 UTC |
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Updated at | 2022-09-09 22:19:10 UTC |
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NP-MRD ID | NP0291288 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,2r,6r)-2-[(1r,3r)-3-[(3s,5r)-5-(furan-3-yl)-2-oxooxolan-3-yl]-1-hydroxybutyl]-1,2-dimethyl-7-oxabicyclo[4.1.0]heptan-3-one |
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Description | (1S,2R,6R)-2-[(1R,3R)-3-[(3S,5R)-5-(furan-3-yl)-2-oxooxolan-3-yl]-1-hydroxybutyl]-1,2-dimethyl-7-oxabicyclo[4.1.0]Heptan-3-one belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. (1s,2r,6r)-2-[(1r,3r)-3-[(3s,5r)-5-(furan-3-yl)-2-oxooxolan-3-yl]-1-hydroxybutyl]-1,2-dimethyl-7-oxabicyclo[4.1.0]heptan-3-one is found in Conyza pyrrhopappa. Based on a literature review very few articles have been published on (1S,2R,6R)-2-[(1R,3R)-3-[(3S,5R)-5-(furan-3-yl)-2-oxooxolan-3-yl]-1-hydroxybutyl]-1,2-dimethyl-7-oxabicyclo[4.1.0]Heptan-3-one. |
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Structure | C[C@H](C[C@@H](O)[C@@]1(C)C(=O)CC[C@H]2O[C@@]12C)[C@@H]1C[C@@H](OC1=O)C1=COC=C1 InChI=1S/C20H26O6/c1-11(13-9-14(25-18(13)23)12-6-7-24-10-12)8-16(22)19(2)15(21)4-5-17-20(19,3)26-17/h6-7,10-11,13-14,16-17,22H,4-5,8-9H2,1-3H3/t11-,13+,14-,16-,17-,19-,20-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H26O6 |
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Average Mass | 362.4220 Da |
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Monoisotopic Mass | 362.17294 Da |
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IUPAC Name | (1S,2R,6R)-2-[(1R,3R)-3-[(3S,5R)-5-(furan-3-yl)-2-oxooxolan-3-yl]-1-hydroxybutyl]-1,2-dimethyl-7-oxabicyclo[4.1.0]heptan-3-one |
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Traditional Name | (1S,2R,6R)-2-[(1R,3R)-3-[(3S,5R)-5-(furan-3-yl)-2-oxooxolan-3-yl]-1-hydroxybutyl]-1,2-dimethyl-7-oxabicyclo[4.1.0]heptan-3-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@H](C[C@@H](O)[C@@]1(C)C(=O)CC[C@H]2O[C@@]12C)[C@@H]1C[C@@H](OC1=O)C1=COC=C1 |
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InChI Identifier | InChI=1S/C20H26O6/c1-11(13-9-14(25-18(13)23)12-6-7-24-10-12)8-16(22)19(2)15(21)4-5-17-20(19,3)26-17/h6-7,10-11,13-14,16-17,22H,4-5,8-9H2,1-3H3/t11-,13+,14-,16-,17-,19-,20-/m1/s1 |
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InChI Key | DADJXKZLNUNKBN-XSQZMJGNSA-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 oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Oxepanes |
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Sub Class | Not Available |
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Direct Parent | Oxepanes |
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Alternative Parents | |
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Substituents | - Oxepane
- Gamma butyrolactone
- Furan
- Heteroaromatic compound
- Tetrahydrofuran
- Carboxylic acid ester
- Ketone
- Lactone
- Secondary alcohol
- Cyclic ketone
- Monocarboxylic acid or derivatives
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Oxacycle
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- 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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