Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 15:56:34 UTC |
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Updated at | 2022-09-12 15:56:35 UTC |
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NP-MRD ID | NP0330514 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3ar,7ar)-5-(2-hydroxy-2-methylpropyl)-6-{[(2s)-6-methoxy-2,8-dimethyl-3,4-dihydro-1-benzopyran-2-yl]methyl}-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one |
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Description | (3AR,7aR)-5-(2-hydroxy-2-methylpropyl)-6-{[(2S)-6-methoxy-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]methyl}-3a,7a-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-one belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. (3ar,7ar)-5-(2-hydroxy-2-methylpropyl)-6-{[(2s)-6-methoxy-2,8-dimethyl-3,4-dihydro-1-benzopyran-2-yl]methyl}-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one is found in Cystoseira baccata. Based on a literature review very few articles have been published on (3aR,7aR)-5-(2-hydroxy-2-methylpropyl)-6-{[(2S)-6-methoxy-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]methyl}-3a,7a-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-one. |
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Structure | COC1=CC(C)=C2O[C@](C)(CC3=C(CC(C)(C)O)C(=O)[C@]4(C)CCC[C@]4(C)C3)CCC2=C1 InChI=1S/C28H40O4/c1-18-13-21(31-7)14-19-9-12-27(5,32-23(18)19)16-20-15-26(4)10-8-11-28(26,6)24(29)22(20)17-25(2,3)30/h13-14,30H,8-12,15-17H2,1-7H3/t26-,27+,28+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C28H40O4 |
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Average Mass | 440.6240 Da |
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Monoisotopic Mass | 440.29266 Da |
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IUPAC Name | (3aR,7aR)-5-(2-hydroxy-2-methylpropyl)-6-{[(2S)-6-methoxy-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]methyl}-3a,7a-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-one |
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Traditional Name | (3aR,7aR)-5-(2-hydroxy-2-methylpropyl)-6-{[(2S)-6-methoxy-2,8-dimethyl-3,4-dihydro-1-benzopyran-2-yl]methyl}-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(C)=C2O[C@](C)(CC3=C(CC(C)(C)O)C(=O)[C@]4(C)CCC[C@]4(C)C3)CCC2=C1 |
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InChI Identifier | InChI=1S/C28H40O4/c1-18-13-21(31-7)14-19-9-12-27(5,32-23(18)19)16-20-15-26(4)10-8-11-28(26,6)24(29)22(20)17-25(2,3)30/h13-14,30H,8-12,15-17H2,1-7H3/t26-,27+,28+/m1/s1 |
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InChI Key | HISWTECQBAVTJH-PKTNWEFCSA-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 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrans |
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Sub Class | 1-benzopyrans |
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Direct Parent | 1-benzopyrans |
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Alternative Parents | |
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Substituents | - 1-benzopyran
- Anisole
- Cyclohexenone
- Alkyl aryl ether
- Benzenoid
- Tertiary alcohol
- Ketone
- Oxacycle
- Ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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