Record Information |
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Version | 1.0 |
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Created at | 2021-06-19 17:42:24 UTC |
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Updated at | 2021-06-29 23:50:41 UTC |
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NP-MRD ID | NP0025628 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Pannosanol |
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Provided By | JEOL Database |
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Description | (1R,4S,6R,8R,9R)-8-bromo-9-chloro-1,4,9-trimethyl-5-methylidenespiro[5.5]Undecan-1-ol belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). Pannosanol is found in Laurencia pannosa. It was first documented in 2001 (Suzuki, M., et al.). Based on a literature review very few articles have been published on (1R,4S,6R,8R,9R)-8-bromo-9-chloro-1,4,9-trimethyl-5-methylidenespiro[5.5]Undecan-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@]11C([H])([H])C([H])([H])[C@](Cl)(C([H])([H])[H])[C@]([H])(Br)C1([H])[H])C([H])([H])[H] InChI=1S/C15H24BrClO/c1-10-5-6-14(4,18)15(11(10)2)8-7-13(3,17)12(16)9-15/h10,12,18H,2,5-9H2,1,3-4H3/t10-,12+,13+,14+,15+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H24BrClO |
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Average Mass | 335.7100 Da |
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Monoisotopic Mass | 334.06991 Da |
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IUPAC Name | (1R,4S,6R,8R,9R)-8-bromo-9-chloro-1,4,9-trimethyl-5-methylidenespiro[5.5]undecan-1-ol |
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Traditional Name | (1R,4S,6R,8R,9R)-8-bromo-9-chloro-1,4,9-trimethyl-5-methylidenespiro[5.5]undecan-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@]11C([H])([H])C([H])([H])[C@](Cl)(C([H])([H])[H])[C@]([H])(Br)C1([H])[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C15H24BrClO/c1-10-5-6-14(4,18)15(11(10)2)8-7-13(3,17)12(16)9-15/h10,12,18H,2,5-9H2,1,3-4H3/t10-,12+,13+,14+,15+/m0/s1 |
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InChI Key | VKWTTYZSKBUTGI-URWOTSEESA-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 pannosa | JEOL database | - Suzuki, M., et al, J. Nat. Prod. 64, 597 (2001)
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (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 | Alcohols and polyols |
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Direct Parent | Tertiary alcohols |
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Alternative Parents | |
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Substituents | - Tertiary alcohol
- Cyclic alcohol
- Hydrocarbon derivative
- Organochloride
- Organobromide
- Organohalogen compound
- Alkyl halide
- Alkyl chloride
- Alkyl bromide
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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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