Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 03:23:37 UTC |
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Updated at | 2022-09-11 03:23:37 UTC |
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NP-MRD ID | NP0309076 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3r,5r,7r,8s)-3-methoxy-7,8,10-trimethyl-2,6-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),9,11-trien-11-ol |
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Description | (3R,5R,7R,8S)-3-methoxy-7,8,10-trimethyl-2,6-dioxatricyclo[7.3.1.0⁵,¹³]Trideca-1(13),9,11-trien-11-ol 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. (3r,5r,7r,8s)-3-methoxy-7,8,10-trimethyl-2,6-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),9,11-trien-11-ol is found in Penicillium citrinum. Based on a literature review very few articles have been published on (3R,5R,7R,8S)-3-methoxy-7,8,10-trimethyl-2,6-dioxatricyclo[7.3.1.0⁵,¹³]Trideca-1(13),9,11-trien-11-ol. |
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Structure | CO[C@H]1C[C@H]2O[C@H](C)[C@@H](C)C3=C(C)C(O)=CC(O1)=C23 InChI=1S/C15H20O4/c1-7-9(3)18-12-6-13(17-4)19-11-5-10(16)8(2)14(7)15(11)12/h5,7,9,12-13,16H,6H2,1-4H3/t7-,9-,12-,13-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H20O4 |
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Average Mass | 264.3210 Da |
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Monoisotopic Mass | 264.13616 Da |
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IUPAC Name | (3R,5R,7R,8S)-3-methoxy-7,8,10-trimethyl-2,6-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(13),9,11-trien-11-ol |
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Traditional Name | (3R,5R,7R,8S)-3-methoxy-7,8,10-trimethyl-2,6-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(13),9,11-trien-11-ol |
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CAS Registry Number | Not Available |
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SMILES | CO[C@H]1C[C@H]2O[C@H](C)[C@@H](C)C3=C(C)C(O)=CC(O1)=C23 |
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InChI Identifier | InChI=1S/C15H20O4/c1-7-9(3)18-12-6-13(17-4)19-11-5-10(16)8(2)14(7)15(11)12/h5,7,9,12-13,16H,6H2,1-4H3/t7-,9-,12-,13-/m1/s1 |
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InChI Key | CDNXSAOFADQYKT-NHULRPGXSA-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
- 1-benzopyran
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Oxacycle
- Ether
- Dialkyl ether
- Acetal
- 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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