Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 00:50:31 UTC |
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Updated at | 2022-09-12 00:50:31 UTC |
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NP-MRD ID | NP0322202 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-({4-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]phenyl}methyl)-6-methyl-3,6-dihydropyrazine-2,5-diol |
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Description | 3-({4-[(3,7-Dimethylocta-2,6-dien-1-yl)oxy]phenyl}methyl)-6-methyl-3,6-dihydropyrazine-2,5-diol belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. 3-({4-[(3,7-Dimethylocta-2,6-dien-1-yl)oxy]phenyl}methyl)-6-methyl-3,6-dihydropyrazine-2,5-diol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1NC(=O)C(CC2=CC=C(OCC=C(C)CCC=C(C)C)C=C2)NC1=O InChI=1S/C22H30N2O3/c1-15(2)6-5-7-16(3)12-13-27-19-10-8-18(9-11-19)14-20-22(26)23-17(4)21(25)24-20/h6,8-12,17,20H,5,7,13-14H2,1-4H3,(H,23,26)(H,24,25) |
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Synonyms | Not Available |
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Chemical Formula | C22H30N2O3 |
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Average Mass | 370.4930 Da |
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Monoisotopic Mass | 370.22564 Da |
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IUPAC Name | 3-({4-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]phenyl}methyl)-6-methylpiperazine-2,5-dione |
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Traditional Name | 3-({4-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]phenyl}methyl)-6-methylpiperazine-2,5-dione |
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CAS Registry Number | Not Available |
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SMILES | CC1NC(=O)C(CC2=CC=C(OCC=C(C)CCC=C(C)C)C=C2)NC1=O |
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InChI Identifier | InChI=1S/C22H30N2O3/c1-15(2)6-5-7-16(3)12-13-27-19-10-8-18(9-11-19)14-20-22(26)23-17(4)21(25)24-20/h6,8-12,17,20H,5,7,13-14H2,1-4H3,(H,23,26)(H,24,25) |
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InChI Key | WNQHFIWBXDAPMW-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Monoterpenoids |
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Direct Parent | Aromatic monoterpenoids |
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Alternative Parents | |
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Substituents | - Alpha-amino acid or derivatives
- Aromatic monoterpenoid
- Monocyclic monoterpenoid
- Phenoxy compound
- Dioxopiperazine
- 2,5-dioxopiperazine
- Phenol ether
- Alkyl aryl ether
- Monocyclic benzene moiety
- 1,4-diazinane
- Benzenoid
- Piperazine
- Carboxamide group
- Secondary carboxylic acid amide
- Lactam
- Carboxylic acid derivative
- Azacycle
- Organoheterocyclic compound
- Ether
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- 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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