Record Information |
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Version | 1.0 |
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Created at | 2021-06-19 19:39:39 UTC |
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Updated at | 2021-06-29 23:53:41 UTC |
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NP-MRD ID | NP0027520 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-(3S*,4R*,5R*)-trihydroxysabinane |
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Provided By | JEOL Database |
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Description | (+)-(3S*,4R*,5R*)-trihydroxysabinane is found in Artemisia suksdorfii. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on (2S,3R,4R,5R)-1beta-Isopropyl-4-methylbicyclo[3.1.0]Hexane-2alpha,3beta,4alpha-triol (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454) (PMID: 26389451) (PMID: 26389436). |
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Structure | [H]O[C@]1([H])[C@@]([H])(O[H])[C@@](O[H])(C([H])([H])[H])[C@]2([H])C([H])([H])[C@]12C([H])(C([H])([H])[H])C([H])([H])[H] InChI=1S/C10H18O3/c1-5(2)10-4-6(10)9(3,13)7(11)8(10)12/h5-8,11-13H,4H2,1-3H3/t6-,7+,8+,9+,10+/m0/s1 |
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Synonyms | Value | Source |
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(2S,3R,4R,5R)-1b-Isopropyl-4-methylbicyclo[3.1.0]hexane-2a,3b,4a-triol | Generator | (2S,3R,4R,5R)-1Β-isopropyl-4-methylbicyclo[3.1.0]hexane-2α,3β,4α-triol | Generator |
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Chemical Formula | C10H18O3 |
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Average Mass | 186.2510 Da |
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Monoisotopic Mass | 186.12559 Da |
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IUPAC Name | (1R,2S,3R,4R,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexane-2,3,4-triol |
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Traditional Name | (1R,2S,3R,4R,5R)-1-isopropyl-4-methylbicyclo[3.1.0]hexane-2,3,4-triol |
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CAS Registry Number | Not Available |
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SMILES | [H]O[C@]1([H])[C@@]([H])(O[H])[C@@](O[H])(C([H])([H])[H])[C@]2([H])C([H])([H])[C@]12C([H])(C([H])([H])[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C10H18O3/c1-5(2)10-4-6(10)9(3,13)7(11)8(10)12/h5-8,11-13H,4H2,1-3H3/t6-,7+,8+,9+,10+/m0/s1 |
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InChI Key | DDMXBVSMDXJGPL-VAPHQMJDSA-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, 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, 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, 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, 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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Artemisia suksdorfii | JEOL database | - Ahmed, A. A., et al, J. Nat. Prod. 67, 1705 (2004)
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. |
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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 | Monoterpenoids |
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Direct Parent | Bicyclic monoterpenoids |
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Alternative Parents | |
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Substituents | - Bicyclic monoterpenoid
- Thujane monoterpenoid
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Polyol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- 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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