Record Information |
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Version | 1.0 |
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Created at | 2020-12-09 00:33:04 UTC |
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Updated at | 2021-07-15 16:46:07 UTC |
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NP-MRD ID | NP0003319 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Rubiginone H |
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Provided By | NPAtlas |
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Description | Rubiginone H is found in Streptomyces and Streptomyces sp. Go N1/5. It was first documented in 2000 (PMID: 10866213). Based on a literature review very few articles have been published on (1R,2R,3S)-3,5-dihydroxy-6-(7-methoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-2-methyl-4-oxo-1,2,3,4-tetrahydronaphthalen-1-yl acetate. |
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Structure | [H]OC1=C2C(=O)[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C2=C([H])C([H])=C1[C@@]1([H])OC(=O)C2=C1C(OC([H])([H])[H])=C([H])C([H])=C2[H] InChI=1S/C22H20O8/c1-9-17(24)19(26)16-11(20(9)29-10(2)23)7-8-13(18(16)25)21-15-12(22(27)30-21)5-4-6-14(15)28-3/h4-9,17,20-21,24-25H,1-3H3/t9-,17+,20-,21-/m1/s1 |
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Synonyms | Value | Source |
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(1R,2R,3S)-3,5-Dihydroxy-6-(7-methoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-2-methyl-4-oxo-1,2,3,4-tetrahydronaphthalen-1-yl acetic acid | Generator |
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Chemical Formula | C22H20O8 |
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Average Mass | 412.3940 Da |
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Monoisotopic Mass | 412.11582 Da |
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IUPAC Name | (1R,2R,3S)-3,5-dihydroxy-6-[(1R)-7-methoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-2-methyl-4-oxo-1,2,3,4-tetrahydronaphthalen-1-yl acetate |
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Traditional Name | (1R,2R,3S)-3,5-dihydroxy-6-[(1R)-7-methoxy-3-oxo-1H-2-benzofuran-1-yl]-2-methyl-4-oxo-2,3-dihydro-1H-naphthalen-1-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | COC1=C2C(OC(=O)C2=CC=C1)C1=C(O)C2=C(C=C1)[C@H](OC(C)=O)[C@H](C)[C@H](O)C2=O |
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InChI Identifier | InChI=1S/C22H20O8/c1-9-17(24)19(26)16-11(20(9)29-10(2)23)7-8-13(18(16)25)21-15-12(22(27)30-21)5-4-6-14(15)28-3/h4-9,17,20-21,24-25H,1-3H3/t9-,17+,20-,21?/m1/s1 |
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InChI Key | KDPCFCCEKYXANB-HKNMVRRESA-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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