Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 22:03:01 UTC |
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Updated at | 2022-09-09 22:03:01 UTC |
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NP-MRD ID | NP0291087 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,2s,5s,6r)-1-[(3r)-3,4-dihydroxybut-1-yn-1-yl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol |
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Description | (1S,2S,5S,6R)-1-[(3R)-3,4-dihydroxybut-1-yn-1-yl]-7-oxabicyclo[4.1.0]Hept-3-ene-2,5-diol belongs to the class of organic compounds known as ynones. These are organic compounds containing the ynone functional group, an alpha,beta unsaturated ketone group with the general structure RC#C-C(=O)R' (R' not H). Based on a literature review very few articles have been published on (1S,2S,5S,6R)-1-[(3R)-3,4-dihydroxybut-1-yn-1-yl]-7-oxabicyclo[4.1.0]Hept-3-ene-2,5-diol. |
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Structure | OC[C@H](O)C#C[C@@]12O[C@@H]1[C@@H](O)C=C[C@@H]2O InChI=1S/C10H12O5/c11-5-6(12)3-4-10-8(14)2-1-7(13)9(10)15-10/h1-2,6-9,11-14H,5H2/t6-,7+,8+,9-,10+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C10H12O5 |
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Average Mass | 212.2010 Da |
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Monoisotopic Mass | 212.06847 Da |
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IUPAC Name | (1S,2S,5S,6R)-1-[(3R)-3,4-dihydroxybut-1-yn-1-yl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol |
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Traditional Name | (1S,2S,5S,6R)-1-[(3R)-3,4-dihydroxybut-1-yn-1-yl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol |
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CAS Registry Number | Not Available |
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SMILES | OC[C@H](O)C#C[C@@]12O[C@@H]1[C@@H](O)C=C[C@@H]2O |
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InChI Identifier | InChI=1S/C10H12O5/c11-5-6(12)3-4-10-8(14)2-1-7(13)9(10)15-10/h1-2,6-9,11-14H,5H2/t6-,7+,8+,9-,10+/m1/s1 |
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InChI Key | JWTSHQHIVXHRCI-KBDSZGMXSA-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 ynones. These are organic compounds containing the ynone functional group, an alpha,beta unsaturated ketone group with the general structure RC#C-C(=O)R' (R' not H). |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Ynones |
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Alternative Parents | |
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Substituents | - Ynone
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- Hydrocarbon derivative
- Primary alcohol
- Alcohol
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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