| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 11:48:28 UTC |
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| Updated at | 2022-09-12 11:48:29 UTC |
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| NP-MRD ID | NP0328383 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 7-methoxy-8-[(2s,4s,5s)-4-(7-methoxy-2-oxochromen-8-yl)-5-(prop-1-en-2-yl)-1,3-dioxolan-2-yl]chromen-2-one |
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| Description | 7-Methoxy-8-[(2S,4S,5S)-2-(7-methoxy-2-oxo-2H-chromen-8-yl)-5-(prop-1-en-2-yl)-1,3-dioxolan-4-yl]-2H-chromen-2-one 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). 7-methoxy-8-[(2s,4s,5s)-4-(7-methoxy-2-oxochromen-8-yl)-5-(prop-1-en-2-yl)-1,3-dioxolan-2-yl]chromen-2-one is found in Clausena excavata. Based on a literature review very few articles have been published on 7-methoxy-8-[(2S,4S,5S)-2-(7-methoxy-2-oxo-2H-chromen-8-yl)-5-(prop-1-en-2-yl)-1,3-dioxolan-4-yl]-2H-chromen-2-one. |
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| Structure | COC1=CC=C2C=CC(=O)OC2=C1[C@H]1O[C@H]([C@@H](O1)C1=C2OC(=O)C=CC2=CC=C1OC)C(C)=C InChI=1S/C26H22O8/c1-13(2)22-25(20-16(29-3)9-5-14-7-11-18(27)31-23(14)20)34-26(33-22)21-17(30-4)10-6-15-8-12-19(28)32-24(15)21/h5-12,22,25-26H,1H2,2-4H3/t22-,25-,26-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C26H22O8 |
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| Average Mass | 462.4540 Da |
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| Monoisotopic Mass | 462.13147 Da |
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| IUPAC Name | 7-methoxy-8-[(2S,4S,5S)-4-(7-methoxy-2-oxo-2H-chromen-8-yl)-5-(prop-1-en-2-yl)-1,3-dioxolan-2-yl]-2H-chromen-2-one |
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| Traditional Name | 7-methoxy-8-[(2S,4S,5S)-4-(7-methoxy-2-oxochromen-8-yl)-5-(prop-1-en-2-yl)-1,3-dioxolan-2-yl]chromen-2-one |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC=C2C=CC(=O)OC2=C1[C@H]1O[C@H]([C@@H](O1)C1=C2OC(=O)C=CC2=CC=C1OC)C(C)=C |
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| InChI Identifier | InChI=1S/C26H22O8/c1-13(2)22-25(20-16(29-3)9-5-14-7-11-18(27)31-23(14)20)34-26(33-22)21-17(30-4)10-6-15-8-12-19(28)32-24(15)21/h5-12,22,25-26H,1H2,2-4H3/t22-,25-,26-/m0/s1 |
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| InChI Key | KEVIHFNIFQIBIW-HRNNMHKYSA-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
- Meta-dioxolane
- Lactone
- Acetal
- Ether
- Organoheterocyclic compound
- Oxacycle
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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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