Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 22:59:27 UTC |
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Updated at | 2022-09-05 22:59:28 UTC |
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NP-MRD ID | NP0221416 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4,4,8,11b-tetramethyl-1h,2h,3h,4ah,5h,6h,8h,9h-phenanthro[3,2-b]furan |
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Description | 2,6,6,13-Tetramethyl-15-oxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]Heptadeca-1(17),10,12(16)-triene belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 4,4,8,11b-tetramethyl-1h,2h,3h,4ah,5h,6h,8h,9h-phenanthro[3,2-b]furan is found in Thujopsis dolabrata. 2,6,6,13-Tetramethyl-15-oxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]Heptadeca-1(17),10,12(16)-triene is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1COC2=CC3=C(CCC4C(C)(C)CCCC34C)C=C12 InChI=1S/C20H28O/c1-13-12-21-17-11-16-14(10-15(13)17)6-7-18-19(2,3)8-5-9-20(16,18)4/h10-11,13,18H,5-9,12H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C20H28O |
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Average Mass | 284.4430 Da |
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Monoisotopic Mass | 284.21402 Da |
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IUPAC Name | 2,6,6,13-tetramethyl-15-oxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadeca-1(10),11,16-triene |
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Traditional Name | 2,6,6,13-tetramethyl-15-oxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadeca-1(10),11,16-triene |
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CAS Registry Number | Not Available |
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SMILES | CC1COC2=CC3=C(CCC4C(C)(C)CCCC34C)C=C12 |
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InChI Identifier | InChI=1S/C20H28O/c1-13-12-21-17-11-16-14(10-15(13)17)6-7-18-19(2,3)8-5-9-20(16,18)4/h10-11,13,18H,5-9,12H2,1-4H3 |
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InChI Key | IASBHNAGACAMEV-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 diterpenoids. These are terpene compounds formed by four isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Diterpenoids |
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Direct Parent | Diterpenoids |
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Alternative Parents | |
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Substituents | - Diterpenoid
- Abietane diterpenoid
- Phenanthrene
- Naphthofuran
- Tetralin
- Coumaran
- Alkyl aryl ether
- Benzenoid
- Oxacycle
- Organoheterocyclic compound
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- 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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