Record Information |
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Version | 1.0 |
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Created at | 2020-12-09 03:28:49 UTC |
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Updated at | 2021-07-15 16:54:53 UTC |
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NP-MRD ID | NP0006470 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-(7S,9R,10R)-3,9,12-trihydroxycalamenene |
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Provided By | NPAtlas |
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Description | (+)-(7S,9R,10R)-3,9,12-trihydroxycalamenene is found in Phomopsis. It was first documented in 2006 (PMID: 16857221). Based on a literature review very few articles have been published on (1R,2R,4S)-4-(1-hydroxypropan-2-yl)-1,6-dimethyl-1,2,3,4-tetrahydronaphthalene-2,7-diol. |
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Structure | [H]OC1=C([H])C2=C(C([H])=C1C([H])([H])[H])[C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]2([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])O[H] InChI=1S/C15H22O3/c1-8-4-13-11(9(2)7-16)5-15(18)10(3)12(13)6-14(8)17/h4,6,9-11,15-18H,5,7H2,1-3H3/t9-,10-,11+,15-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H22O3 |
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Average Mass | 250.3380 Da |
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Monoisotopic Mass | 250.15689 Da |
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IUPAC Name | (1R,2R,4S)-4-(1-hydroxypropan-2-yl)-1,6-dimethyl-1,2,3,4-tetrahydronaphthalene-2,7-diol |
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Traditional Name | (1R,2R,4S)-4-(1-hydroxypropan-2-yl)-1,6-dimethyl-1,2,3,4-tetrahydronaphthalene-2,7-diol |
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CAS Registry Number | Not Available |
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SMILES | CC(CO)[C@@H]1C[C@@H](O)[C@H](C)C2=CC(O)=C(C)C=C12 |
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InChI Identifier | InChI=1S/C15H22O3/c1-8-4-13-11(9(2)7-16)5-15(18)10(3)12(13)6-14(8)17/h4,6,9-11,15-18H,5,7H2,1-3H3/t9?,10-,11+,15-/m1/s1 |
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InChI Key | MGBUZVXHLLSUJN-UFFDXJJYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Classification | Not classified |
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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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