Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 01:05:35 UTC |
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Updated at | 2022-09-12 01:05:35 UTC |
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NP-MRD ID | NP0322362 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 7-bromo-2-(1-bromoprop-2-yn-1-yl)-5-(1-bromopropyl)-octahydro-2h-furo[3,2-b]oxocin-8-ol |
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Description | 7-Bromo-2-(1-bromoprop-2-yn-1-yl)-5-(1-bromopropyl)-octahydro-2H-furo[3,2-b]oxocin-8-ol belongs to the class of organic compounds known as oxocins. Oxocins are compounds containing an oxocin ring, which is a eight-member unsaturated aromatic ring containing one oxygen atom and seven carbon atoms. 7-bromo-2-(1-bromoprop-2-yn-1-yl)-5-(1-bromopropyl)-octahydro-2h-furo[3,2-b]oxocin-8-ol is found in Laurencia obtusa. Based on a literature review very few articles have been published on 7-bromo-2-(1-bromoprop-2-yn-1-yl)-5-(1-bromopropyl)-octahydro-2H-furo[3,2-b]oxocin-8-ol. |
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Structure | CCC(Br)C1CC(Br)C(O)CC2OC(CC2O1)C(Br)C#C InChI=1S/C15H21Br3O3/c1-3-8(16)12-5-10(18)11(19)6-14-15(20-12)7-13(21-14)9(17)4-2/h2,8-15,19H,3,5-7H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C15H21Br3O3 |
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Average Mass | 489.0420 Da |
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Monoisotopic Mass | 485.90408 Da |
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IUPAC Name | 7-bromo-2-(1-bromoprop-2-yn-1-yl)-5-(1-bromopropyl)-octahydro-2H-furo[3,2-b]oxocin-8-ol |
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Traditional Name | 7-bromo-2-(1-bromoprop-2-yn-1-yl)-5-(1-bromopropyl)-octahydro-2H-furo[3,2-b]oxocin-8-ol |
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CAS Registry Number | Not Available |
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SMILES | CCC(Br)C1CC(Br)C(O)CC2OC(CC2O1)C(Br)C#C |
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InChI Identifier | InChI=1S/C15H21Br3O3/c1-3-8(16)12-5-10(18)11(19)6-14-15(20-12)7-13(21-14)9(17)4-2/h2,8-15,19H,3,5-7H2,1H3 |
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InChI Key | CYCQRZMWRXZOJA-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 oxocins. Oxocins are compounds containing an oxocin ring, which is a eight-member unsaturated aromatic ring containing one oxygen atom and seven carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Oxocins |
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Sub Class | Not Available |
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Direct Parent | Oxocins |
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Alternative Parents | |
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Substituents | - Oxocin
- Tetrahydrofuran
- Bromohydrin
- Halohydrin
- Secondary alcohol
- Ether
- Dialkyl ether
- Acetylide
- Oxacycle
- Alkyl bromide
- Organic oxygen compound
- Organooxygen compound
- Organobromide
- Organohalogen compound
- Alcohol
- Alkyl halide
- Hydrocarbon derivative
- 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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