Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 02:47:17 UTC |
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Updated at | 2022-09-05 02:47:17 UTC |
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NP-MRD ID | NP0206514 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r,3s,3as,5s)-5,7-dimethoxy-2-methyl-3a-(prop-2-en-1-yl)-3-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1-benzofuran-6-one |
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Description | (2R,3S,3aS,5S)-5,7-dimethoxy-2-methyl-3a-(prop-2-en-1-yl)-3-(3,4,5-trimethoxyphenyl)-2,3,3a,4,5,6-hexahydro-1-benzofuran-6-one belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. (2r,3s,3as,5s)-5,7-dimethoxy-2-methyl-3a-(prop-2-en-1-yl)-3-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1-benzofuran-6-one is found in Licaria chrysophylla. Based on a literature review very few articles have been published on (2R,3S,3aS,5S)-5,7-dimethoxy-2-methyl-3a-(prop-2-en-1-yl)-3-(3,4,5-trimethoxyphenyl)-2,3,3a,4,5,6-hexahydro-1-benzofuran-6-one. |
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Structure | CO[C@H]1C[C@@]2(CC=C)[C@@H]([C@@H](C)OC2=C(OC)C1=O)C1=CC(OC)=C(OC)C(OC)=C1 InChI=1S/C23H30O7/c1-8-9-23-12-17(27-5)19(24)21(29-7)22(23)30-13(2)18(23)14-10-15(25-3)20(28-6)16(11-14)26-4/h8,10-11,13,17-18H,1,9,12H2,2-7H3/t13-,17+,18+,23+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C23H30O7 |
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Average Mass | 418.4860 Da |
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Monoisotopic Mass | 418.19915 Da |
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IUPAC Name | (2R,3S,3aS,5S)-5,7-dimethoxy-2-methyl-3a-(prop-2-en-1-yl)-3-(3,4,5-trimethoxyphenyl)-2,3,3a,4,5,6-hexahydro-1-benzofuran-6-one |
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Traditional Name | (2R,3S,3aS,5S)-5,7-dimethoxy-2-methyl-3a-(prop-2-en-1-yl)-3-(3,4,5-trimethoxyphenyl)-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@@H](C)OC2=C(OC)C1=O)C1=CC(OC)=C(OC)C(OC)=C1 |
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InChI Identifier | InChI=1S/C23H30O7/c1-8-9-23-12-17(27-5)19(24)21(29-7)22(23)30-13(2)18(23)14-10-15(25-3)20(28-6)16(11-14)26-4/h8,10-11,13,17-18H,1,9,12H2,2-7H3/t13-,17+,18+,23+/m1/s1 |
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InChI Key | CSKJIGAKZXQTFO-OFBGFOQGSA-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 benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzofurans |
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Sub Class | Not Available |
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Direct Parent | Benzofurans |
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Alternative Parents | |
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Substituents | - Benzofuran
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Alkyl aryl ether
- Cyclohexenone
- Monocyclic benzene moiety
- Benzenoid
- Vinylogous ester
- Tetrahydrofuran
- Cyclic ketone
- Ketone
- Oxacycle
- Dialkyl ether
- Ether
- Carbonyl group
- 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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