Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 17:02:40 UTC |
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Updated at | 2022-09-12 17:02:40 UTC |
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NP-MRD ID | NP0331065 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,9r,17r)-5,11,15,19-tetramethyl-2,20-dioxatetracyclo[15.2.1.0¹,⁹.0³,⁸]icosa-3,5,7,10,14,18-hexaen-6-ol |
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Description | (1R,9R,17R)-5,11,15,19-tetramethyl-2,20-dioxatetracyclo[15.2.1.0¹,⁹.0³,⁸]Icosa-3(8),4,6,10,14,18-hexaen-6-ol belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring. (1r,9r,17r)-5,11,15,19-tetramethyl-2,20-dioxatetracyclo[15.2.1.0¹,⁹.0³,⁸]icosa-3,5,7,10,14,18-hexaen-6-ol is found in Sinularia capillosa. Based on a literature review very few articles have been published on (1R,9R,17R)-5,11,15,19-tetramethyl-2,20-dioxatetracyclo[15.2.1.0¹,⁹.0³,⁸]Icosa-3(8),4,6,10,14,18-hexaen-6-ol. |
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Structure | CC1=C[C@H]2CC(C)=CCCC(C)=C[C@@H]3C4=CC(O)=C(C)C=C4O[C@@]13O2 InChI=1S/C22H26O3/c1-13-6-5-7-14(2)9-19-18-12-20(23)15(3)10-21(18)25-22(19)16(4)11-17(8-13)24-22/h6,9-12,17,19,23H,5,7-8H2,1-4H3/t17-,19-,22+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C22H26O3 |
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Average Mass | 338.4470 Da |
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Monoisotopic Mass | 338.18819 Da |
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IUPAC Name | (1R,9R,17R)-5,11,15,19-tetramethyl-2,20-dioxatetracyclo[15.2.1.0^{1,9}.0^{3,8}]icosa-3,5,7,10,14,18-hexaen-6-ol |
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Traditional Name | (1R,9R,17R)-5,11,15,19-tetramethyl-2,20-dioxatetracyclo[15.2.1.0^{1,9}.0^{3,8}]icosa-3,5,7,10,14,18-hexaen-6-ol |
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CAS Registry Number | Not Available |
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SMILES | CC1=C[C@H]2CC(C)=CCCC(C)=C[C@@H]3C4=CC(O)=C(C)C=C4O[C@@]13O2 |
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InChI Identifier | InChI=1S/C22H26O3/c1-13-6-5-7-14(2)9-19-18-12-20(23)15(3)10-21(18)25-22(19)16(4)11-17(8-13)24-22/h6,9-12,17,19,23H,5,7-8H2,1-4H3/t17-,19-,22+/m1/s1 |
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InChI Key | FWAFECHDILCSFU-JUXOCIIHSA-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 coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Coumarans |
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Sub Class | Not Available |
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Direct Parent | Coumarans |
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Alternative Parents | |
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Substituents | - Coumaran
- 1-hydroxy-2-unsubstituted benzenoid
- Ketal
- Benzenoid
- Dihydrofuran
- Oxacycle
- 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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