Record Information |
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Version | 1.0 |
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Created at | 2021-06-19 17:43:34 UTC |
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Updated at | 2021-06-29 23:50:44 UTC |
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NP-MRD ID | NP0025655 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4'-chloro-2-hydroxyaurone |
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Provided By | JEOL Database |
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Description | 4'-chloro-2-hydroxyaurone is found in Spatoglossum variabile. It was first documented in 2001 (Atta-UR-Rahman, et al.). Based on a literature review very few articles have been published on (2R)-2-Hydroxy-2-(4-chlorobenzyl)-2,3-dihydrobenzofuran-3-one. |
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Structure | [H]O[C@@]1(OC2=C(C([H])=C([H])C([H])=C2[H])C1=O)C([H])([H])C1=C([H])C([H])=C(Cl)C([H])=C1[H] InChI=1S/C15H11ClO3/c16-11-7-5-10(6-8-11)9-15(18)14(17)12-3-1-2-4-13(12)19-15/h1-8,18H,9H2/t15-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H11ClO3 |
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Average Mass | 274.7000 Da |
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Monoisotopic Mass | 274.03967 Da |
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IUPAC Name | (2R)-2-[(4-chlorophenyl)methyl]-2-hydroxy-2,3-dihydro-1-benzofuran-3-one |
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Traditional Name | (2R)-2-[(4-chlorophenyl)methyl]-2-hydroxy-1-benzofuran-3-one |
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CAS Registry Number | Not Available |
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SMILES | [H]O[C@@]1(OC2=C(C([H])=C([H])C([H])=C2[H])C1=O)C([H])([H])C1=C([H])C([H])=C(Cl)C([H])=C1[H] |
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InChI Identifier | InChI=1S/C15H11ClO3/c16-11-7-5-10(6-8-11)9-15(18)14(17)12-3-1-2-4-13(12)19-15/h1-8,18H,9H2/t15-/m1/s1 |
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InChI Key | SGHMQSOFJHQKCW-OAHLLOKOSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | 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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Spatoglossum variabile | JEOL database | - Atta-UR-Rahman, et al, Chem. Pharm. Bull. 49, 105 (2001)
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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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