Record Information |
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Version | 1.0 |
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Created at | 2021-06-21 00:54:36 UTC |
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Updated at | 2021-06-30 00:19:15 UTC |
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NP-MRD ID | NP0043524 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | wilsonol H |
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Provided By | JEOL Database |
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Description | WILSONOL H belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. wilsonol H is found in Cinnamomum wilsonii. It was first documented in 2002 (PMID: 29437326). Based on a literature review a significant number of articles have been published on WILSONOL H (PMID: 27466641) (PMID: 27253005) (PMID: 26389468) (PMID: 22342782). |
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Structure | [H]O[C@@]([H])(C(\[H])=C(/[H])[C@]1(O[H])[C@@](O[H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] InChI=1S/C13H24O5/c1-8(14)5-6-13(18)11(2,3)7-9(15)10(16)12(13,4)17/h5-6,8-10,14-18H,7H2,1-4H3/b6-5+/t8-,9+,10-,12-,13-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C13H24O5 |
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Average Mass | 260.3300 Da |
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Monoisotopic Mass | 260.16237 Da |
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IUPAC Name | (1R,2R,3R,4S)-1-[(1E,3R)-3-hydroxybut-1-en-1-yl]-2,6,6-trimethylcyclohexane-1,2,3,4-tetrol |
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Traditional Name | (1R,2R,3R,4S)-1-[(1E,3R)-3-hydroxybut-1-en-1-yl]-2,6,6-trimethylcyclohexane-1,2,3,4-tetrol |
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CAS Registry Number | Not Available |
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SMILES | [H]O[C@@]([H])(C(\[H])=C(/[H])[C@]1(O[H])[C@@](O[H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C13H24O5/c1-8(14)5-6-13(18)11(2,3)7-9(15)10(16)12(13,4)17/h5-6,8-10,14-18H,7H2,1-4H3/b6-5+/t8-,9+,10-,12-,13-/m1/s1 |
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InChI Key | OPHSNQSZCRVYBC-SARQSPIOSA-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, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CD3OD, 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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Cinnamomum wilsonii | JEOL database | - Shu, P., et al, J. Nat. Prod. 76, 1303 (2013)
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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 | - Cyclofarsesane sesquiterpenoid
- Megastigmane sesquiterpenoid
- Sesquiterpenoid
- Ionone derivative
- Cyclohexanol
- Cyclitol or derivatives
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Polyol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic 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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