Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 06:44:48 UTC |
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Updated at | 2022-09-12 06:44:48 UTC |
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NP-MRD ID | NP0325751 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r,3s,3as,5r)-5-methoxy-2-(7-methoxy-2h-1,3-benzodioxol-5-yl)-3-methyl-3a-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1-benzofuran-6-one |
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Description | DYSODANTHIN A belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. (2r,3s,3as,5r)-5-methoxy-2-(7-methoxy-2h-1,3-benzodioxol-5-yl)-3-methyl-3a-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1-benzofuran-6-one is found in Endlicheria dysodantha. Based on a literature review very few articles have been published on DYSODANTHIN A. |
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Structure | CO[C@@H]1C[C@@]2(CC=C)[C@H](C)[C@@H](OC2=CC1=O)C1=CC(OC)=C2OCOC2=C1 InChI=1S/C21H24O6/c1-5-6-21-10-17(24-4)14(22)9-18(21)27-19(12(21)2)13-7-15(23-3)20-16(8-13)25-11-26-20/h5,7-9,12,17,19H,1,6,10-11H2,2-4H3/t12-,17-,19-,21+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C21H24O6 |
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Average Mass | 372.4170 Da |
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Monoisotopic Mass | 372.15729 Da |
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IUPAC Name | (2R,3S,3aS,5R)-5-methoxy-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3-methyl-3a-(prop-2-en-1-yl)-2,3,3a,4,5,6-hexahydro-1-benzofuran-6-one |
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Traditional Name | (2R,3S,3aS,5R)-5-methoxy-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3-methyl-3a-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1-benzofuran-6-one |
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CAS Registry Number | Not Available |
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SMILES | CO[C@@H]1C[C@@]2(CC=C)[C@H](C)[C@@H](OC2=CC1=O)C1=CC(OC)=C2OCOC2=C1 |
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InChI Identifier | InChI=1S/C21H24O6/c1-5-6-21-10-17(24-4)14(22)9-18(21)27-19(12(21)2)13-7-15(23-3)20-16(8-13)25-11-26-20/h5,7-9,12,17,19H,1,6,10-11H2,2-4H3/t12-,17-,19-,21+/m1/s1 |
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InChI Key | OMGCRXDVHRMBJV-CKIIPLENSA-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 benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzodioxoles |
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Sub Class | Not Available |
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Direct Parent | Benzodioxoles |
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Alternative Parents | |
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Substituents | - Benzodioxole
- Benzofuran
- Anisole
- Alkyl aryl ether
- Cyclohexenone
- Benzenoid
- Oxolane
- Vinylogous ester
- Ketone
- Cyclic ketone
- Acetal
- Ether
- Dialkyl ether
- Oxacycle
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Aldehyde
- 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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