Record Information |
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Version | 1.0 |
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Created at | 2021-01-06 08:20:26 UTC |
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Updated at | 2021-07-15 17:41:11 UTC |
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NP-MRD ID | NP0023226 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Pyralomicin 1a |
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Provided By | NPAtlas |
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Description | Pyralomicin 1a is found in Actinomadura spiralis MI178-34F18, Microtetraspora and Nonomuraea spiralis. It was first documented in 1996 (PMID: 8784427). Based on a literature review very few articles have been published on 2,6-dichloro-1-[(1R,4R,5R,6S)-5,6-dihydroxy-3-(hydroxymethyl)-4-methoxycyclohex-2-en-1-yl]-5-hydroxy-8-methyl-1H,4H-chromeno[2,3-b]pyrrol-4-one. |
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Structure | [H]OC1=C2C(=O)C3=C(OC2=C(C([H])=C1Cl)C([H])([H])[H])N(C(Cl)=C3[H])[C@]1([H])C([H])=C(C([H])([H])O[H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H] InChI=1S/C20H19Cl2NO7/c1-7-3-10(21)15(26)13-14(25)9-5-12(22)23(20(9)30-18(7)13)11-4-8(6-24)19(29-2)17(28)16(11)27/h3-5,11,16-17,19,24,26-28H,6H2,1-2H3/t11-,16+,17-,19-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H19Cl2NO7 |
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Average Mass | 456.2700 Da |
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Monoisotopic Mass | 455.05386 Da |
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IUPAC Name | 2,6-dichloro-1-[(1R,4R,5R,6S)-5,6-dihydroxy-3-(hydroxymethyl)-4-methoxycyclohex-2-en-1-yl]-5-hydroxy-8-methyl-1H,4H-chromeno[2,3-b]pyrrol-4-one |
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Traditional Name | 2,6-dichloro-1-[(1R,4R,5R,6S)-5,6-dihydroxy-3-(hydroxymethyl)-4-methoxycyclohex-2-en-1-yl]-5-hydroxy-8-methylchromeno[2,3-b]pyrrol-4-one |
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CAS Registry Number | Not Available |
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SMILES | CO[C@H]1[C@H](O)[C@@H](O)[C@@H](C=C1CO)N1C(Cl)=CC2=C1OC1=C(C(O)=C(Cl)C=C1C)C2=O |
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InChI Identifier | InChI=1S/C20H19Cl2NO7/c1-7-3-10(21)15(26)13-14(25)9-5-12(22)23(20(9)30-18(7)13)11-4-8(6-24)19(29-2)17(28)16(11)27/h3-5,11,16-17,19,24,26-28H,6H2,1-2H3/t11-,16+,17-,19-/m1/s1 |
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InChI Key | JPPZZIRKTBZEAJ-JLBIYAHBSA-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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