Record Information |
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Version | 2.0 |
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Created at | 2024-01-30 08:10:44 UTC |
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Updated at | 2024-09-03 04:19:17 UTC |
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NP-MRD ID | NP0332453 |
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Natural Product DOI | https://doi.org/10.57994/1696 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (9Z)-9-methoxystrobilurin G |
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Description | Methyl (2E,3Z,5E)-6-[(3S)-4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Based on a literature review very few articles have been published on methyl (2E,3Z,5E)-6-[(3S)-4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate. |
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Structure | CO\C=C(\C(=O)OC)/C(/C)=C(\OC)/C=C/C1=CC=C2OC[C@H](OCC=C(C)C)C(C)(C)OC2=C1 InChI=1S/C27H36O7/c1-18(2)13-14-32-25-17-33-23-12-10-20(15-24(23)34-27(25,4)5)9-11-22(30-7)19(3)21(16-29-6)26(28)31-8/h9-13,15-16,25H,14,17H2,1-8H3/b11-9+,21-16+,22-19-/t25-/m0/s1 |
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Synonyms | Value | Source |
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Methyl (2E,3Z,5E)-6-[(3S)-4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoic acid | Generator |
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Chemical Formula | C27H36O7 |
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Average Mass | 472.5780 Da |
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Monoisotopic Mass | 472.24610 Da |
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IUPAC Name | methyl (2E,3Z,5E)-6-[(3S)-4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate |
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Traditional Name | methyl (2E,3Z,5E)-6-[(3S)-4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-2,3-dihydro-1,5-benzodioxepin-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate |
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CAS Registry Number | Not Available |
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SMILES | CO\C=C(\C(=O)OC)/C(/C)=C(\OC)/C=C/C1=CC=C2OC[C@H](OCC=C(C)C)C(C)(C)OC2=C1 |
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InChI Identifier | InChI=1S/C27H36O7/c1-18(2)13-14-32-25-17-33-23-12-10-20(15-24(23)34-27(25,4)5)9-11-22(30-7)19(3)21(16-29-6)26(28)31-8/h9-13,15-16,25H,14,17H2,1-8H3/b11-9+,21-16+,22-19-/t25-/m0/s1 |
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InChI Key | FCKHMZCSAWCZBY-CAICOFCMSA-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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HMBC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C3D6O, experimental) | jittra.kor@biotec.or.th | Not Available | Jittra Kornsakulkarn | 2024-01-30 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C3D6O, experimental) | jittra.kor@biotec.or.th | Not Available | Jittra Kornsakulkarn | 2024-01-30 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, C3D6O, experimental) | jittra.kor@biotec.or.th | Not Available | Jittra Kornsakulkarn | 2024-01-30 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, C3D6O, experimental) | jittra.kor@biotec.or.th | Not Available | Jittra Kornsakulkarn | 2024-01-30 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, C3D6O, experimental) | jittra.kor@biotec.or.th | Not Available | Jittra Kornsakulkarn | 2024-01-30 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, C3D6O, experimental) | jittra.kor@biotec.or.th | Not Available | Jittra Kornsakulkarn | 2024-01-30 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, experimental) | jittra.kor@biotec.or.th | Not Available | Jittra Kornsakulkarn | 2024-01-30 | View Spectrum |
| 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 styrenes. These are organic compounds containing an ethenylbenzene moiety. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Styrenes |
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Direct Parent | Styrenes |
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Alternative Parents | |
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Substituents | - Styrene
- Alkyl aryl ether
- Fatty acid ester
- Fatty acyl
- Methyl ester
- Vinylogous ester
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Monocarboxylic acid or derivatives
- Oxacycle
- Organoheterocyclic compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- Organic oxide
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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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