Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 05:34:00 UTC |
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Updated at | 2022-09-12 05:34:00 UTC |
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NP-MRD ID | NP0325083 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 6-(1-bromoprop-1-en-1-yl)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one |
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Description | 6-(1-Bromoprop-1-en-1-yl)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]Hept-3-en-2-one belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. 6-(1-bromoprop-1-en-1-yl)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one is found in Lachnum papyraceum. Based on a literature review very few articles have been published on 6-(1-bromoprop-1-en-1-yl)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]Hept-3-en-2-one. |
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Structure | COC1=CC(=O)C2OC2(C1O)C(Br)=CC InChI=1S/C10H11BrO4/c1-3-7(11)10-8(13)6(14-2)4-5(12)9(10)15-10/h3-4,8-9,13H,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C10H11BrO4 |
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Average Mass | 275.0980 Da |
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Monoisotopic Mass | 273.98407 Da |
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IUPAC Name | 6-(1-bromoprop-1-en-1-yl)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one |
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Traditional Name | 6-(1-bromoprop-1-en-1-yl)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=O)C2OC2(C1O)C(Br)=CC |
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InChI Identifier | InChI=1S/C10H11BrO4/c1-3-7(11)10-8(13)6(14-2)4-5(12)9(10)15-10/h3-4,8-9,13H,1-2H3 |
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InChI Key | DLTPLRZWSMQRHB-UHFFFAOYSA-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 cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. |
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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 | Cyclohexenones |
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Alternative Parents | |
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Substituents | - Cyclohexenone
- Vinylogous ester
- Secondary alcohol
- Dialkyl ether
- Oxirane
- Ether
- Vinyl bromide
- Vinyl halide
- Organoheterocyclic compound
- Oxacycle
- Bromoalkene
- Haloalkene
- Alcohol
- Hydrocarbon derivative
- Organohalogen compound
- Organobromide
- Organic oxide
- 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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