Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 08:37:29 UTC |
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Updated at | 2022-09-12 08:37:29 UTC |
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NP-MRD ID | NP0326743 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5-{[2-(4-methoxyphenyl)ethoxy]methyl}-1h-pyrrole-2-carbaldehyde |
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Description | Papupyrrolal belongs to the class of organic compounds known as tyrosols and derivatives. Tyrosols and derivatives are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group. 5-{[2-(4-methoxyphenyl)ethoxy]methyl}-1h-pyrrole-2-carbaldehyde is found in Xylaria papulis. Based on a literature review very few articles have been published on Papupyrrolal. |
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Structure | COC1=CC=C(CCOCC2=CC=C(N2)C=O)C=C1 InChI=1S/C15H17NO3/c1-18-15-6-2-12(3-7-15)8-9-19-11-14-5-4-13(10-17)16-14/h2-7,10,16H,8-9,11H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C15H17NO3 |
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Average Mass | 259.3050 Da |
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Monoisotopic Mass | 259.12084 Da |
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IUPAC Name | 5-{[2-(4-methoxyphenyl)ethoxy]methyl}-1H-pyrrole-2-carbaldehyde |
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Traditional Name | 5-{[2-(4-methoxyphenyl)ethoxy]methyl}-1H-pyrrole-2-carbaldehyde |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(CCOCC2=CC=C(N2)C=O)C=C1 |
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InChI Identifier | InChI=1S/C15H17NO3/c1-18-15-6-2-12(3-7-15)8-9-19-11-14-5-4-13(10-17)16-14/h2-7,10,16H,8-9,11H2,1H3 |
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InChI Key | WIDQDVZZRNCKCT-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 tyrosols and derivatives. Tyrosols and derivatives are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | Tyrosols and derivatives |
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Direct Parent | Tyrosols and derivatives |
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Alternative Parents | |
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Substituents | - Tyrosol derivative
- Phenoxy compound
- Methoxybenzene
- Phenol ether
- Anisole
- Aryl-aldehyde
- Alkyl aryl ether
- Substituted pyrrole
- Monocyclic benzene moiety
- Heteroaromatic compound
- Pyrrole
- Azacycle
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Aldehyde
- 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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