Record Information |
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Version | 2.0 |
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Created at | 2022-06-29 17:36:56 UTC |
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Updated at | 2022-06-29 17:36:56 UTC |
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NP-MRD ID | NP0138597 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Emeheterone |
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Description | 2,5-Dibenzyl-3-hydroxy-6-methoxy-1λ⁵-pyrazin-1-one belongs to the class of organic compounds known as methoxypyrazines. These are pyrazines containing a methoxyl group attached to the pyrazine ring. Emeheterone is found in Albatrellus confluens. 2,5-Dibenzyl-3-hydroxy-6-methoxy-1λ⁵-pyrazin-1-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=C(CC2=CC=CC=C2)NC(=O)C(CC2=CC=CC=C2)=[N+]1[O-] InChI=1S/C19H18N2O3/c1-24-19-16(12-14-8-4-2-5-9-14)20-18(22)17(21(19)23)13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,20,22) |
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Synonyms | Not Available |
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Chemical Formula | C19H18N2O3 |
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Average Mass | 322.3640 Da |
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Monoisotopic Mass | 322.13174 Da |
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IUPAC Name | 2,5-dibenzyl-6-methoxy-3-oxo-3,4-dihydropyrazin-1-ium-1-olate |
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Traditional Name | 2,5-dibenzyl-6-methoxy-3-oxo-4H-pyrazin-1-ium-1-olate |
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CAS Registry Number | 117333-12-7 |
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SMILES | COC1=C(CC2=CC=CC=C2)NC(=O)C(CC2=CC=CC=C2)=[N+]1[O-] |
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InChI Identifier | InChI=1S/C19H18N2O3/c1-24-19-16(12-14-8-4-2-5-9-14)20-18(22)17(21(19)23)13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,20,22) |
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InChI Key | JXYUVGGSKHTJHO-UHFFFAOYSA-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, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, 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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Description | Belongs to the class of organic compounds known as methoxypyrazines. These are pyrazines containing a methoxyl group attached to the pyrazine ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Diazines |
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Sub Class | Pyrazines |
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Direct Parent | Methoxypyrazines |
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Alternative Parents | |
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Substituents | - Methoxypyrazine
- Alkyl aryl ether
- Monocyclic benzene moiety
- Pyrazinium
- Benzenoid
- Heteroaromatic compound
- Lactam
- Azacycle
- Ether
- Organic zwitterion
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organic nitrogen compound
- Organic oxygen compound
- Organic salt
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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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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