Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 21:50:35 UTC |
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Updated at | 2022-09-09 21:50:36 UTC |
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NP-MRD ID | NP0290936 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-[(6ar,8r,9r,9as)-9-(acetyloxy)-2-oxo-6ah,8h,9h,9ah-furo[2,3-h]chromen-8-yl]propan-2-yl (2r)-2-methylbutanoate |
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Description | 2-[(6AR,8R,9R,9aS)-9-(acetyloxy)-2-oxo-2H,6aH,8H,9H,9aH-furo[2,3-h]chromen-8-yl]propan-2-yl (2R)-2-methylbutanoate belongs to the class of organic compounds known as furanocoumarins. These are polycyclic aromatic compounds containing a furan ring fused to a coumarin moiety. 2-[(6ar,8r,9r,9as)-9-(acetyloxy)-2-oxo-6ah,8h,9h,9ah-furo[2,3-h]chromen-8-yl]propan-2-yl (2r)-2-methylbutanoate is found in Seseli transcaucasicum. Based on a literature review very few articles have been published on 2-[(6aR,8R,9R,9aS)-9-(acetyloxy)-2-oxo-2H,6aH,8H,9H,9aH-furo[2,3-h]chromen-8-yl]propan-2-yl (2R)-2-methylbutanoate. |
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Structure | CC[C@@H](C)C(=O)OC(C)(C)[C@@H]1O[C@@H]2C=CC3=C(OC(=O)C=C3)[C@@H]2[C@H]1OC(C)=O InChI=1S/C21H26O7/c1-6-11(2)20(24)28-21(4,5)19-18(25-12(3)22)16-14(26-19)9-7-13-8-10-15(23)27-17(13)16/h7-11,14,16,18-19H,6H2,1-5H3/t11-,14-,16-,18-,19-/m1/s1 |
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Synonyms | Value | Source |
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2-[(6AR,8R,9R,9as)-9-(acetyloxy)-2-oxo-2H,6ah,8H,9H,9ah-furo[2,3-H]chromen-8-yl]propan-2-yl (2R)-2-methylbutanoic acid | Generator |
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Chemical Formula | C21H26O7 |
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Average Mass | 390.4320 Da |
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Monoisotopic Mass | 390.16785 Da |
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IUPAC Name | 2-[(6aR,8R,9R,9aS)-9-(acetyloxy)-2-oxo-2H,6aH,8H,9H,9aH-furo[2,3-h]chromen-8-yl]propan-2-yl (2R)-2-methylbutanoate |
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Traditional Name | 2-[(6aR,8R,9R,9aS)-9-(acetyloxy)-2-oxo-6aH,8H,9H,9aH-furo[2,3-h]chromen-8-yl]propan-2-yl (2R)-2-methylbutanoate |
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CAS Registry Number | Not Available |
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SMILES | CC[C@@H](C)C(=O)OC(C)(C)[C@@H]1O[C@@H]2C=CC3=C(OC(=O)C=C3)[C@@H]2[C@H]1OC(C)=O |
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InChI Identifier | InChI=1S/C21H26O7/c1-6-11(2)20(24)28-21(4,5)19-18(25-12(3)22)16-14(26-19)9-7-13-8-10-15(23)27-17(13)16/h7-11,14,16,18-19H,6H2,1-5H3/t11-,14-,16-,18-,19-/m1/s1 |
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InChI Key | RGWXVYCMAYKPRS-YESNPLEBSA-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 furanocoumarins. These are polycyclic aromatic compounds containing a furan ring fused to a coumarin moiety. |
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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 | Furanocoumarins |
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Direct Parent | Furanocoumarins |
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Alternative Parents | |
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Substituents | - Furanocoumarin
- Fatty acid ester
- Pyranone
- Dicarboxylic acid or derivatives
- Pyran
- Fatty acyl
- Tetrahydrofuran
- Heteroaromatic compound
- Lactone
- Carboxylic acid ester
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Oxacycle
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- 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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