Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 19:04:25 UTC |
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Updated at | 2022-09-05 19:04:25 UTC |
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NP-MRD ID | NP0218411 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1-[(2s,3s)-5-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-3-methoxy-2,3-dihydro-1-benzofuran-6-yl]ethanone |
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Description | 1-[(2S,3S)-5-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-3-methoxy-2,3-dihydro-1-benzofuran-6-yl]ethan-1-one belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure. 1-[(2s,3s)-5-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-3-methoxy-2,3-dihydro-1-benzofuran-6-yl]ethanone is found in Microglossa pyrifolia. Based on a literature review very few articles have been published on 1-[(2S,3S)-5-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-3-methoxy-2,3-dihydro-1-benzofuran-6-yl]ethan-1-one. |
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Structure | CO[C@@H]1[C@@H](OC2=CC(C(C)=O)=C(O)C=C12)C(=C)CO InChI=1S/C14H16O5/c1-7(6-15)13-14(18-3)10-4-11(17)9(8(2)16)5-12(10)19-13/h4-5,13-15,17H,1,6H2,2-3H3/t13-,14-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C14H16O5 |
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Average Mass | 264.2770 Da |
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Monoisotopic Mass | 264.09977 Da |
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IUPAC Name | 1-[(2S,3S)-5-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-3-methoxy-2,3-dihydro-1-benzofuran-6-yl]ethan-1-one |
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Traditional Name | 1-[(2S,3S)-5-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-3-methoxy-2,3-dihydro-1-benzofuran-6-yl]ethanone |
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CAS Registry Number | Not Available |
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SMILES | CO[C@@H]1[C@@H](OC2=CC(C(C)=O)=C(O)C=C12)C(=C)CO |
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InChI Identifier | InChI=1S/C14H16O5/c1-7(6-15)13-14(18-3)10-4-11(17)9(8(2)16)5-12(10)19-13/h4-5,13-15,17H,1,6H2,2-3H3/t13-,14-/m0/s1 |
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InChI Key | MCRPKFMBAQSGDE-KBPBESRZSA-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 acetophenones. These are organic compounds containing the acetophenone structure. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Acetophenones |
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Direct Parent | Acetophenones |
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Alternative Parents | |
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Substituents | - Coumaran
- Acetophenone
- Aryl alkyl ketone
- Aryl ketone
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Vinylogous acid
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- 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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