Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 15:36:20 UTC |
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Updated at | 2022-09-03 15:36:20 UTC |
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NP-MRD ID | NP0177726 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 4,7,11b-trimethyl-9-oxo-1h,2h,3h,4ah,5h,6h,8h-phenanthro[3,2-b]furan-4-carboxylate |
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Description | Methyl 2,6,11-trimethyl-14-oxo-15-oxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]Heptadeca-1(17),10,12(16)-triene-6-carboxylate belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. Methyl 2,6,11-trimethyl-14-oxo-15-oxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]Heptadeca-1(17),10,12(16)-triene-6-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC(=O)C1(C)CCCC2(C)C1CCC1=C(C)C3=C(OC(=O)C3)C=C21 InChI=1S/C21H26O4/c1-12-13-6-7-17-20(2,8-5-9-21(17,3)19(23)24-4)15(13)11-16-14(12)10-18(22)25-16/h11,17H,5-10H2,1-4H3 |
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Synonyms | Value | Source |
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Methyl 2,6,11-trimethyl-14-oxo-15-oxatetracyclo[8.7.0.0,.0,]heptadeca-1(17),10,12(16)-triene-6-carboxylic acid | Generator | Methyl 2,6,11-trimethyl-14-oxo-15-oxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadeca-1(17),10,12(16)-triene-6-carboxylic acid | Generator |
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Chemical Formula | C21H26O4 |
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Average Mass | 342.4350 Da |
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Monoisotopic Mass | 342.18311 Da |
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IUPAC Name | methyl 2,6,11-trimethyl-14-oxo-15-oxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadeca-1(17),10,12(16)-triene-6-carboxylate |
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Traditional Name | methyl 2,6,11-trimethyl-14-oxo-15-oxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadeca-1(17),10,12(16)-triene-6-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1(C)CCCC2(C)C1CCC1=C(C)C3=C(OC(=O)C3)C=C21 |
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InChI Identifier | InChI=1S/C21H26O4/c1-12-13-6-7-17-20(2,8-5-9-21(17,3)19(23)24-4)15(13)11-16-14(12)10-18(22)25-16/h11,17H,5-10H2,1-4H3 |
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InChI Key | JEQZYODIZNIDJE-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenanthrenes and derivatives |
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Sub Class | Not Available |
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Direct Parent | Phenanthrenes and derivatives |
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Alternative Parents | |
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Substituents | - Phenanthrene
- Naphthofuran
- Tetralin
- Benzofuran
- Coumaran
- Dicarboxylic acid or derivatives
- Methyl ester
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- 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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