| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-05 23:11:20 UTC |
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| Updated at | 2021-07-15 17:15:47 UTC |
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| NP-MRD ID | NP0013903 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (3S)-3,8-dihydroxy-6,7-dimethyl-α-tetralone |
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| Provided By | NPAtlas |
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| Description | (3S)-3,8-dihydroxy-6,7-dimethyl-α-tetralone is found in Daldinia and Daldinia eschscholtzii. Based on a literature review very few articles have been published on 3,8-dihydroxy-6,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-one. |
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| Structure | [H]OC1=C(C(=C([H])C2=C1C(=O)C([H])([H])[C@@]([H])(O[H])C2([H])[H])C([H])([H])[H])C([H])([H])[H] InChI=1S/C12H14O3/c1-6-3-8-4-9(13)5-10(14)11(8)12(15)7(6)2/h3,9,13,15H,4-5H2,1-2H3/t9-/m0/s1 |
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| Synonyms | | Value | Source |
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| (3S)-3,8-Dihydroxy-6,7-dimethyl-a-tetralone | Generator | | (3S)-3,8-Dihydroxy-6,7-dimethyl-α-tetralone | Generator |
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| Chemical Formula | C12H14O3 |
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| Average Mass | 206.2410 Da |
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| Monoisotopic Mass | 206.09429 Da |
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| IUPAC Name | (3S)-3,8-dihydroxy-6,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-one |
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| Traditional Name | (3S)-3,8-dihydroxy-6,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one |
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| CAS Registry Number | Not Available |
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| SMILES | CC1=C(C)C(O)=C2C(=O)CC(O)CC2=C1 |
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| InChI Identifier | InChI=1S/C12H14O3/c1-6-3-8-4-9(13)5-10(14)11(8)12(15)7(6)2/h3,9,13,15H,4-5H2,1-2H3 |
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| InChI Key | ZILQDHDHXVYIDB-UHFFFAOYSA-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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