| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-08 05:53:05 UTC |
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| Updated at | 2022-09-08 05:53:05 UTC |
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| NP-MRD ID | NP0262879 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (2s)-2-(4-methoxyphenyl)-8,8-dimethyl-2h,3h,4h-pyrano[2,3-f]chromene |
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| Description | (4S)-4-(4-methoxyphenyl)-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]Tetradeca-1(10),2(7),8,13-tetraene belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton. (2s)-2-(4-methoxyphenyl)-8,8-dimethyl-2h,3h,4h-pyrano[2,3-f]chromene is found in Brosimum acutifolium. Based on a literature review very few articles have been published on (4S)-4-(4-methoxyphenyl)-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]Tetradeca-1(10),2(7),8,13-tetraene. |
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| Structure | COC1=CC=C(C=C1)[C@@H]1CCC2=CC=C3OC(C)(C)C=CC3=C2O1 InChI=1S/C21H22O3/c1-21(2)13-12-17-19(24-21)11-7-15-6-10-18(23-20(15)17)14-4-8-16(22-3)9-5-14/h4-5,7-9,11-13,18H,6,10H2,1-3H3/t18-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C21H22O3 |
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| Average Mass | 322.4040 Da |
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| Monoisotopic Mass | 322.15689 Da |
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| IUPAC Name | (4S)-4-(4-methoxyphenyl)-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1,7,9,13-tetraene |
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| Traditional Name | (4S)-4-(4-methoxyphenyl)-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1,7,9,13-tetraene |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC=C(C=C1)[C@@H]1CCC2=CC=C3OC(C)(C)C=CC3=C2O1 |
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| InChI Identifier | InChI=1S/C21H22O3/c1-21(2)13-12-17-19(24-21)11-7-15-6-10-18(23-20(15)17)14-4-8-16(22-3)9-5-14/h4-5,7-9,11-13,18H,6,10H2,1-3H3/t18-/m0/s1 |
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| InChI Key | JVXCNINFCRFDNV-SFHVURJKSA-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 pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Flavonoids |
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| Sub Class | Pyranoflavonoids |
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| Direct Parent | Pyranoflavonoids |
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| Alternative Parents | |
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| Substituents | - Pyranoflavonoid
- 4p-methoxyflavonoid-skeleton
- Flavan
- Pyranochromene
- 2,2-dimethyl-1-benzopyran
- Chromane
- Benzopyran
- 1-benzopyran
- Anisole
- Phenol ether
- Phenoxy compound
- Methoxybenzene
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Oxacycle
- Ether
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organooxygen compound
- 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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