Record Information |
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Version | 1.0 |
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Created at | 2021-06-19 17:33:39 UTC |
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Updated at | 2021-06-29 23:50:23 UTC |
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NP-MRD ID | NP0025430 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Prevezol B |
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Provided By | JEOL Database |
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Description | Prevezol B is found in Laurencia obtusa. It was first documented in 2001 (Mihopoulos, N., et al.). Based on a literature review very few articles have been published on (1S,2R,4R)-2-bromo-1-methyl-4-{3-[(1S,2R,3S,5S)-5-methyl-3-(prop-1-en-2-yl)-6-oxabicyclo[3.1.1]Heptan-2-yl]prop-1-en-2-yl}cyclohexan-1-ol. |
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Structure | [H]O[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[C@@]2([H])[C@@]3([H])O[C@](C([H])([H])[H])(C3([H])[H])C([H])([H])[C@]2([H])C(=C([H])[H])C([H])([H])[H])C([H])([H])[C@@]1([H])Br InChI=1S/C20H31BrO2/c1-12(2)16-10-19(4)11-17(23-19)15(16)8-13(3)14-6-7-20(5,22)18(21)9-14/h14-18,22H,1,3,6-11H2,2,4-5H3/t14-,15-,16-,17+,18-,19+,20+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H31BrO2 |
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Average Mass | 383.3700 Da |
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Monoisotopic Mass | 382.15074 Da |
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IUPAC Name | (1S,2R,4R)-2-bromo-1-methyl-4-{3-[(1S,2R,3S,5S)-5-methyl-3-(prop-1-en-2-yl)-6-oxabicyclo[3.1.1]heptan-2-yl]prop-1-en-2-yl}cyclohexan-1-ol |
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Traditional Name | (1S,2R,4R)-2-bromo-1-methyl-4-{3-[(1S,2R,3S,5S)-5-methyl-3-(prop-1-en-2-yl)-6-oxabicyclo[3.1.1]heptan-2-yl]prop-1-en-2-yl}cyclohexan-1-ol |
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CAS Registry Number | Not Available |
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SMILES | [H]O[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[C@@]2([H])[C@@]3([H])O[C@](C([H])([H])[H])(C3([H])[H])C([H])([H])[C@]2([H])C(=C([H])[H])C([H])([H])[H])C([H])([H])[C@@]1([H])Br |
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InChI Identifier | InChI=1S/C20H31BrO2/c1-12(2)16-10-19(4)11-17(23-19)15(16)8-13(3)14-6-7-20(5,22)18(21)9-14/h14-18,22H,1,3,6-11H2,2,4-5H3/t14-,15-,16-,17+,18-,19+,20+/m1/s1 |
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InChI Key | NFNFPHXXILVTBW-VMJIZDNZSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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Laurencia obtusa | JEOL database | - Mihopoulos, N., et al, Tetrahedron Letts. 42, 3749 (2001)
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Sesquiterpenoid
- Bisabolane sesquiterpenoid
- Cyclohexanol
- Cyclohexyl halide
- Oxane
- Cyclic alcohol
- Tertiary alcohol
- Oxetane
- Halohydrin
- Bromohydrin
- Oxacycle
- Ether
- Dialkyl ether
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organooxygen compound
- Organobromide
- Organohalogen compound
- Organic oxygen compound
- Alcohol
- Alkyl halide
- Alkyl bromide
- 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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