Record Information |
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Version | 1.0 |
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Created at | 2021-06-19 19:39:37 UTC |
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Updated at | 2021-06-29 23:53:41 UTC |
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NP-MRD ID | NP0027519 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-(1R*,2R*,6S*)-trihydroxy-p-menth-3-ene |
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Provided By | JEOL Database |
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Description | (+)-(1R*,2R*,6S*)-trihydroxy-p-menth-3-ene is found in Artemisia suksdorfii. It was first documented in 2004 (Ahmed, A. A., et al.). Based on a literature review very few articles have been published on (1R,2R,6S)-1-Methyl-4-isopropyl-3-cyclohexene-1beta,2alpha,6alpha-triol. |
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Structure | [H]O[C@]1([H])C([H])=C(C([H])([H])[C@]([H])(O[H])[C@]1(O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] InChI=1S/C10H18O3/c1-6(2)7-4-8(11)10(3,13)9(12)5-7/h4,6,8-9,11-13H,5H2,1-3H3/t8-,9+,10+/m1/s1 |
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Synonyms | Value | Source |
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(1R,2R,6S)-1-Methyl-4-isopropyl-3-cyclohexene-1b,2a,6a-triol | Generator | (1R,2R,6S)-1-Methyl-4-isopropyl-3-cyclohexene-1β,2α,6α-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 | (1S,2R,3R)-2-methyl-5-(propan-2-yl)cyclohex-4-ene-1,2,3-triol |
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Traditional Name | (1S,2R,3R)-5-isopropyl-2-methylcyclohex-4-ene-1,2,3-triol |
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CAS Registry Number | Not Available |
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SMILES | [H]O[C@]1([H])C([H])=C(C([H])([H])[C@]([H])(O[H])[C@]1(O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C10H18O3/c1-6(2)7-4-8(11)10(3,13)9(12)5-7/h4,6,8-9,11-13H,5H2,1-3H3/t8-,9+,10+/m1/s1 |
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InChI Key | RMGKQNBOGFMCHX-UTLUCORTSA-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 menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. |
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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 | Menthane monoterpenoids |
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Alternative Parents | |
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Substituents | - P-menthane monoterpenoid
- Monocyclic monoterpenoid
- Cyclitol or derivatives
- Tertiary 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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