| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-07 18:57:35 UTC |
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| Updated at | 2022-09-07 18:57:35 UTC |
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| NP-MRD ID | NP0254712 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 1-{5-methoxy-2,2,8,8-tetramethylpyrano[3,2-g]chromen-10-yl}ethanone |
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| Description | 1-{5-Methoxy-2,2,8,8-tetramethyl-2H,8H-pyrano[3,2-g]chromen-10-yl}ethan-1-one belongs to the class of organic compounds known as pyranochromenes. These are organic heterocyclic compounds containing a pyran ring fused to a chromene (1-benzopyran) moiety. 1-{5-methoxy-2,2,8,8-tetramethylpyrano[3,2-g]chromen-10-yl}ethanone is found in Acradenia frankliniae. 1-{5-Methoxy-2,2,8,8-tetramethyl-2H,8H-pyrano[3,2-g]chromen-10-yl}ethan-1-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | COC1=C2C=CC(C)(C)OC2=C(C(C)=O)C2=C1C=CC(C)(C)O2 InChI=1S/C19H22O4/c1-11(20)14-16-12(7-9-18(2,3)22-16)15(21-6)13-8-10-19(4,5)23-17(13)14/h7-10H,1-6H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C19H22O4 |
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| Average Mass | 314.3810 Da |
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| Monoisotopic Mass | 314.15181 Da |
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| IUPAC Name | 1-{5-methoxy-2,2,8,8-tetramethyl-2H,8H-pyrano[3,2-g]chromen-10-yl}ethan-1-one |
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| Traditional Name | 1-{5-methoxy-2,2,8,8-tetramethylpyrano[3,2-g]chromen-10-yl}ethanone |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=C2C=CC(C)(C)OC2=C(C(C)=O)C2=C1C=CC(C)(C)O2 |
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| InChI Identifier | InChI=1S/C19H22O4/c1-11(20)14-16-12(7-9-18(2,3)22-16)15(21-6)13-8-10-19(4,5)23-17(13)14/h7-10H,1-6H3 |
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| InChI Key | BYDOXMDGHAWVGN-UHFFFAOYSA-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 pyranochromenes. These are organic heterocyclic compounds containing a pyran ring fused to a chromene (1-benzopyran) moiety. |
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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 | 1-benzopyrans |
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| Direct Parent | Pyranochromenes |
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| Alternative Parents | |
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| Substituents | - Pyranochromene
- 2,2-dimethyl-1-benzopyran
- Acetophenone
- Anisole
- Aryl alkyl ketone
- Aryl ketone
- Alkyl aryl ether
- Benzenoid
- Ketone
- Ether
- Oxacycle
- 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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