| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-05 10:13:05 UTC |
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| Updated at | 2022-09-05 10:13:05 UTC |
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| NP-MRD ID | NP0211791 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (11r)-7-methoxy-11-methyl-3,5,12-trioxatricyclo[7.4.0.0²,⁶]trideca-1(9),2(6),7-trien-13-one |
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| Description | Dihydroinversin belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position. (11r)-7-methoxy-11-methyl-3,5,12-trioxatricyclo[7.4.0.0²,⁶]trideca-1(9),2(6),7-trien-13-one is found in Wettsteinia inversa and Wettsteinia schusteriana. Based on a literature review very few articles have been published on Dihydroinversin. |
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| Structure | COC1=CC2=C(C3=C1OCO3)C(=O)O[C@H](C)C2 InChI=1S/C12H12O5/c1-6-3-7-4-8(14-2)10-11(16-5-15-10)9(7)12(13)17-6/h4,6H,3,5H2,1-2H3/t6-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C12H12O5 |
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| Average Mass | 236.2230 Da |
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| Monoisotopic Mass | 236.06847 Da |
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| IUPAC Name | (11R)-7-methoxy-11-methyl-3,5,12-trioxatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),7-trien-13-one |
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| Traditional Name | (11R)-7-methoxy-11-methyl-3,5,12-trioxatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),7-trien-13-one |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC2=C(C3=C1OCO3)C(=O)O[C@H](C)C2 |
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| InChI Identifier | InChI=1S/C12H12O5/c1-6-3-7-4-8(14-2)10-11(16-5-15-10)9(7)12(13)17-6/h4,6H,3,5H2,1-2H3/t6-/m1/s1 |
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| InChI Key | JBAPJLZADXXFDW-ZCFIWIBFSA-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 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Benzopyrans |
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| Sub Class | 2-benzopyrans |
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| Direct Parent | 2-benzopyrans |
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| Alternative Parents | |
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| Substituents | - 2-benzopyran
- Benzodioxole
- Anisole
- Alkyl aryl ether
- Benzenoid
- Lactone
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid derivative
- Acetal
- 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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