Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 08:57:45 UTC |
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Updated at | 2022-09-05 08:57:45 UTC |
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NP-MRD ID | NP0210920 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s,3r)-7-hydroxy-2,3-dimethyl-2-[(3e)-4-methyl-5-(4-methylfuran-2-yl)pent-3-en-1-yl]-3h-furo[2,3-b]chromen-4-one |
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Description | (2S)-2beta-[(3E)-4-Methyl-5-(4-methyl-2-furyl)-3-pentenyl]-2,3alpha-dimethyl-7-hydroxy-2,3-dihydro-4H-furo[2,3-b][1]benzopyran-4-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). Based on a literature review very few articles have been published on (2S)-2beta-[(3E)-4-Methyl-5-(4-methyl-2-furyl)-3-pentenyl]-2,3alpha-dimethyl-7-hydroxy-2,3-dihydro-4H-furo[2,3-b][1]benzopyran-4-one. |
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Structure | C[C@@H]1C2=C(O[C@@]1(C)CC\C=C(/C)CC1=CC(C)=CO1)OC1=CC(O)=CC=C1C2=O InChI=1S/C24H26O5/c1-14(10-18-11-15(2)13-27-18)6-5-9-24(4)16(3)21-22(26)19-8-7-17(25)12-20(19)28-23(21)29-24/h6-8,11-13,16,25H,5,9-10H2,1-4H3/b14-6+/t16-,24+/m1/s1 |
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Synonyms | Value | Source |
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(2S)-2b-[(3E)-4-Methyl-5-(4-methyl-2-furyl)-3-pentenyl]-2,3a-dimethyl-7-hydroxy-2,3-dihydro-4H-furo[2,3-b][1]benzopyran-4-one | Generator | (2S)-2Β-[(3E)-4-methyl-5-(4-methyl-2-furyl)-3-pentenyl]-2,3α-dimethyl-7-hydroxy-2,3-dihydro-4H-furo[2,3-b][1]benzopyran-4-one | Generator |
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Chemical Formula | C24H26O5 |
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Average Mass | 394.4670 Da |
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Monoisotopic Mass | 394.17802 Da |
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IUPAC Name | (2S,3R)-7-hydroxy-2,3-dimethyl-2-[(3E)-4-[(4-methylfuran-2-yl)methyl]pent-3-en-1-yl]-2H,3H,4H-furo[2,3-b]chromen-4-one |
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Traditional Name | (2S,3R)-7-hydroxy-2,3-dimethyl-2-[(3E)-4-[(4-methylfuran-2-yl)methyl]pent-3-en-1-yl]-3H-furo[2,3-b]chromen-4-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1C2=C(O[C@@]1(C)CC\C=C(/C)CC1=CC(C)=CO1)OC1=CC(O)=CC=C1C2=O |
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InChI Identifier | InChI=1S/C24H26O5/c1-14(10-18-11-15(2)13-27-18)6-5-9-24(4)16(3)21-22(26)19-8-7-17(25)12-20(19)28-23(21)29-24/h6-8,11-13,16,25H,5,9-10H2,1-4H3/b14-6+/t16-,24+/m1/s1 |
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InChI Key | CNAKVNYQFGVXPI-PMHGJYERSA-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 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 | - Chromone
- Coumarin
- Benzopyran
- 1-benzopyran
- Furopyran
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Pyranone
- Benzenoid
- Pyran
- Heteroaromatic compound
- Furan
- Vinylogous ester
- Oxacycle
- Ether
- Organoheterocyclic compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organooxygen 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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