Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 10:21:43 UTC |
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Updated at | 2022-09-10 10:21:43 UTC |
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NP-MRD ID | NP0298850 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,5r,6r,7s,8s)-3,5-dimethoxy-7-methyl-4-oxo-1-(prop-2-en-1-yl)-6-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-2-en-8-yl acetate |
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Description | (1S,5R,6R,7S,8S)-3,5-dimethoxy-7-methyl-4-oxo-1-(prop-2-en-1-yl)-6-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]Oct-2-en-8-yl acetate belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review very few articles have been published on (1S,5R,6R,7S,8S)-3,5-dimethoxy-7-methyl-4-oxo-1-(prop-2-en-1-yl)-6-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]Oct-2-en-8-yl acetate. |
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Structure | COC1=C[C@]2(CC=C)[C@@H](C)[C@H](C3=CC(OC)=C(OC)C(OC)=C3)[C@@](OC)([C@H]2OC(C)=O)C1=O InChI=1S/C25H32O8/c1-9-10-24-13-19(30-6)22(27)25(32-8,23(24)33-15(3)26)20(14(24)2)16-11-17(28-4)21(31-7)18(12-16)29-5/h9,11-14,20,23H,1,10H2,2-8H3/t14-,20+,23-,24+,25-/m0/s1 |
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Synonyms | Value | Source |
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(1S,5R,6R,7S,8S)-3,5-Dimethoxy-7-methyl-4-oxo-1-(prop-2-en-1-yl)-6-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-2-en-8-yl acetic acid | Generator |
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Chemical Formula | C25H32O8 |
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Average Mass | 460.5230 Da |
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Monoisotopic Mass | 460.20972 Da |
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IUPAC Name | (1S,5R,6R,7S,8S)-3,5-dimethoxy-7-methyl-4-oxo-1-(prop-2-en-1-yl)-6-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-2-en-8-yl acetate |
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Traditional Name | (1S,5R,6R,7S,8S)-3,5-dimethoxy-7-methyl-4-oxo-1-(prop-2-en-1-yl)-6-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-2-en-8-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | COC1=C[C@]2(CC=C)[C@@H](C)[C@H](C3=CC(OC)=C(OC)C(OC)=C3)[C@@](OC)([C@H]2OC(C)=O)C1=O |
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InChI Identifier | InChI=1S/C25H32O8/c1-9-10-24-13-19(30-6)22(27)25(32-8,23(24)33-15(3)26)20(14(24)2)16-11-17(28-4)21(31-7)18(12-16)29-5/h9,11-14,20,23H,1,10H2,2-8H3/t14-,20+,23-,24+,25-/m0/s1 |
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InChI Key | FZDLEQGNLDOAAT-XOYAWRLCSA-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 anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol ethers |
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Sub Class | Anisoles |
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Direct Parent | Anisoles |
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Alternative Parents | |
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Substituents | - Phenoxy compound
- Anisole
- Methoxybenzene
- Alkyl aryl ether
- Cyclohexenone
- Monocyclic benzene moiety
- Ketone
- Carboxylic acid ester
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Organic oxygen compound
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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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