Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 16:40:46 UTC |
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Updated at | 2022-09-02 16:40:46 UTC |
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NP-MRD ID | NP0158998 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s,4ar,5s,8ar)-5-{[(6,8-dimethoxy-2-oxochromen-7-yl)oxy]methyl}-1,1,4a-trimethyl-6-methylidene-hexahydro-2h-naphthalen-2-yl acetate |
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Description | (2S,4aR,5S,8aR)-5-{[(6,8-dimethoxy-2-oxo-2H-chromen-7-yl)oxy]methyl}-1,1,4a-trimethyl-6-methylidene-decahydronaphthalen-2-yl acetate belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). (2s,4ar,5s,8ar)-5-{[(6,8-dimethoxy-2-oxochromen-7-yl)oxy]methyl}-1,1,4a-trimethyl-6-methylidene-hexahydro-2h-naphthalen-2-yl acetate is found in Achillea pseudopectinata. Based on a literature review very few articles have been published on (2S,4aR,5S,8aR)-5-{[(6,8-dimethoxy-2-oxo-2H-chromen-7-yl)oxy]methyl}-1,1,4a-trimethyl-6-methylidene-decahydronaphthalen-2-yl acetate. |
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Structure | COC1=C(OC[C@H]2C(=C)CC[C@H]3C(C)(C)[C@H](CC[C@@]23C)OC(C)=O)C(OC)=C2OC(=O)C=CC2=C1 InChI=1S/C28H36O7/c1-16-8-10-21-27(3,4)22(34-17(2)29)12-13-28(21,5)19(16)15-33-25-20(31-6)14-18-9-11-23(30)35-24(18)26(25)32-7/h9,11,14,19,21-22H,1,8,10,12-13,15H2,2-7H3/t19-,21-,22-,28-/m0/s1 |
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Synonyms | Value | Source |
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(2S,4AR,5S,8ar)-5-{[(6,8-dimethoxy-2-oxo-2H-chromen-7-yl)oxy]methyl}-1,1,4a-trimethyl-6-methylidene-decahydronaphthalen-2-yl acetic acid | Generator |
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Chemical Formula | C28H36O7 |
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Average Mass | 484.5890 Da |
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Monoisotopic Mass | 484.24610 Da |
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IUPAC Name | (2S,4aR,5S,8aR)-5-{[(6,8-dimethoxy-2-oxo-2H-chromen-7-yl)oxy]methyl}-1,1,4a-trimethyl-6-methylidene-decahydronaphthalen-2-yl acetate |
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Traditional Name | (2S,4aR,5S,8aR)-5-{[(6,8-dimethoxy-2-oxochromen-7-yl)oxy]methyl}-1,1,4a-trimethyl-6-methylidene-hexahydro-2H-naphthalen-2-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(OC[C@H]2C(=C)CC[C@H]3C(C)(C)[C@H](CC[C@@]23C)OC(C)=O)C(OC)=C2OC(=O)C=CC2=C1 |
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InChI Identifier | InChI=1S/C28H36O7/c1-16-8-10-21-27(3,4)22(34-17(2)29)12-13-28(21,5)19(16)15-33-25-20(31-6)14-18-9-11-23(30)35-24(18)26(25)32-7/h9,11,14,19,21-22H,1,8,10,12-13,15H2,2-7H3/t19-,21-,22-,28-/m0/s1 |
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InChI Key | DZBRQMXDWRVJOD-NIJOCRIKSA-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 coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Coumarins and derivatives |
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Sub Class | Not Available |
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Direct Parent | Coumarins and derivatives |
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Alternative Parents | |
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Substituents | - Coumarin
- Benzopyran
- 1-benzopyran
- Anisole
- Alkyl aryl ether
- Pyranone
- Benzenoid
- Pyran
- Heteroaromatic compound
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Ether
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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