Record Information |
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Version | 1.0 |
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Created at | 2021-06-20 17:51:50 UTC |
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Updated at | 2021-06-30 00:04:07 UTC |
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NP-MRD ID | NP0034008 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5,7-dimethoxy-3-methylpthalide |
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Provided By | JEOL Database |
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Description | 5,7-dimethoxy-3-methylpthalide is found in Picea glauca. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on (3R)-5,7-dimethoxy-3-methyl-1,3-dihydro-2-benzofuran-1-one (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454). |
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Structure | [H]C1=C2C(C(=O)O[C@]2([H])C([H])([H])[H])=C(OC([H])([H])[H])C([H])=C1OC([H])([H])[H] InChI=1S/C11H12O4/c1-6-8-4-7(13-2)5-9(14-3)10(8)11(12)15-6/h4-6H,1-3H3/t6-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C11H12O4 |
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Average Mass | 208.2130 Da |
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Monoisotopic Mass | 208.07356 Da |
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IUPAC Name | (3R)-5,7-dimethoxy-3-methyl-1,3-dihydro-2-benzofuran-1-one |
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Traditional Name | (3R)-5,7-dimethoxy-3-methyl-3H-2-benzofuran-1-one |
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CAS Registry Number | Not Available |
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SMILES | [H]C1=C2C(C(=O)O[C@]2([H])C([H])([H])[H])=C(OC([H])([H])[H])C([H])=C1OC([H])([H])[H] |
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InChI Identifier | InChI=1S/C11H12O4/c1-6-8-4-7(13-2)5-9(14-3)10(8)11(12)15-6/h4-6H,1-3H3/t6-/m1/s1 |
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InChI Key | KZXFFWHBUZGTRE-ZCFIWIBFSA-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, 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, 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, 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, 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, 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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Picea glauca | JEOL database | - Sumarah, M. W., et al, J. Nat. Prod. 71, 1393 (2008)
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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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