Record Information |
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Version | 2.0 |
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Created at | 2021-01-05 21:19:58 UTC |
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Updated at | 2021-07-15 17:09:46 UTC |
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NP-MRD ID | NP0011734 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1-chloro-3β-acetoxy-7-hydroxytrinoreremophil-1,6,9-trien-8-one |
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Provided By | NPAtlas![NPAtlas Logo](/attributions/npatlas_logo_square_small.png) |
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Description | 1-chloro-3β-acetoxy-7-hydroxytrinoreremophil-1,6,9-trien-8-one is found in Penicillium sp. PR19N-1. Based on a literature review very few articles have been published on 1-chloro-3beta-acetoxy-7-hydroxytrinoreremophil-1,6,9-trien-8-one. |
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Structure | [H]OC1=C([H])[C@]2(C(=C([H])C1=O)C(Cl)=C([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]2([H])C([H])([H])[H])C([H])([H])[H] InChI=1S/C14H15ClO4/c1-7-13(19-8(2)16)5-10(15)9-4-11(17)12(18)6-14(7,9)3/h4-7,13,18H,1-3H3/t7-,13-,14+/m0/s1 |
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Synonyms | Value | Source |
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1-Chloro-3b-acetoxy-7-hydroxytrinoreremophil-1,6,9-trien-8-one | Generator | 1-Chloro-3β-acetoxy-7-hydroxytrinoreremophil-1,6,9-trien-8-one | Generator | (1R,2R,8AS)-4-chloro-7-hydroxy-1,8a-dimethyl-6-oxo-1,2,6,8a-tetrahydronaphthalen-2-yl acetic acid | Generator |
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Chemical Formula | C14H15ClO4 |
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Average Mass | 282.7200 Da |
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Monoisotopic Mass | 282.06589 Da |
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IUPAC Name | (1R,2R,8aS)-4-chloro-7-hydroxy-1,8a-dimethyl-6-oxo-1,2,6,8a-tetrahydronaphthalen-2-yl acetate |
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Traditional Name | (1R,2R,8aS)-4-chloro-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | C[C@H]1[C@@H](OC(C)=O)C=C(Cl)C2=CC(=O)C(O)=C[C@]12C |
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InChI Identifier | InChI=1S/C14H15ClO4/c1-7-13(19-8(2)16)5-10(15)9-4-11(17)12(18)6-14(7,9)3/h4-7,13,18H,1-3H3/t7-,13-,14+/m0/s1 |
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InChI Key | YUKAUHOELSDQDF-HNWMMTHTSA-N |
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Experimental Spectra |
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| Not Available |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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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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