| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-05 23:35:39 UTC |
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| Updated at | 2021-07-15 17:17:15 UTC |
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| NP-MRD ID | NP0014425 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (S)-5,7-dichloro-6-methoxy-2-methyl-2,3-dihydrobenzofuran-4-carboxylic acid |
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| Provided By | NPAtlas |
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| Description | (S)-5,7-dichloro-6-methoxy-2-methyl-2,3-dihydrobenzofuran-4-carboxylic acid is found in Unknown-fungus sp. Based on a literature review very few articles have been published on (S)-5,7-dichloro-6-methoxy-2-methyl-2,3-dihydrobenzofuran-4-carboxylic acid. |
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| Structure | [H]OC(=O)C1=C(Cl)C(OC([H])([H])[H])=C(Cl)C2=C1C([H])([H])[C@@]([H])(O2)C([H])([H])[H] InChI=1S/C11H10Cl2O4/c1-4-3-5-6(11(14)15)7(12)10(16-2)8(13)9(5)17-4/h4H,3H2,1-2H3,(H,14,15)/t4-/m0/s1 |
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| Synonyms | | Value | Source |
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| (S)-5,7-Dichloro-6-methoxy-2-methyl-2,3-dihydrobenzofuran-4-carboxylate | Generator | | (2S)-5,7-Dichloro-6-methoxy-2-methyl-2,3-dihydro-1-benzofuran-4-carboxylate | Generator |
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| Chemical Formula | C11H10Cl2O4 |
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| Average Mass | 277.1000 Da |
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| Monoisotopic Mass | 275.99561 Da |
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| IUPAC Name | (2S)-5,7-dichloro-6-methoxy-2-methyl-2,3-dihydro-1-benzofuran-4-carboxylic acid |
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| Traditional Name | (2S)-5,7-dichloro-6-methoxy-2-methyl-2,3-dihydro-1-benzofuran-4-carboxylic acid |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=C(Cl)C(C(O)=O)=C2C[C@H](C)OC2=C1Cl |
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| InChI Identifier | InChI=1S/C11H10Cl2O4/c1-4-3-5-6(11(14)15)7(12)10(16-2)8(13)9(5)17-4/h4H,3H2,1-2H3,(H,14,15)/t4-/m0/s1 |
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| InChI Key | WNECTFDZTGEGFB-BYPYZUCNSA-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 | | Species Name | Source | Reference |
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| Unknown-fungus sp. | NPAtlas | |
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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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