Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 03:08:54 UTC |
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Updated at | 2022-09-11 03:08:54 UTC |
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NP-MRD ID | NP0308951 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (8r)-1-{4,5,10-trimethoxy-11-pentadecyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}pentadecan-8-ol |
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Description | (8R)-1-{4,5,10-trimethoxy-11-pentadecyl-8-oxatricyclo[7.4.0.0²,⁷]Trideca-1(9),2,4,6,10,12-hexaen-6-yl}pentadecan-8-ol belongs to the class of organic compounds known as dibenzofurans. Dibenzofurans are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring. (8r)-1-{4,5,10-trimethoxy-11-pentadecyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}pentadecan-8-ol is found in Toxicodendron vernicifluum. Based on a literature review very few articles have been published on (8R)-1-{4,5,10-trimethoxy-11-pentadecyl-8-oxatricyclo[7.4.0.0²,⁷]Trideca-1(9),2,4,6,10,12-hexaen-6-yl}pentadecan-8-ol. |
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Structure | CCCCCCCCCCCCCCCC1=C(OC)C2=C(C=C1)C1=C(O2)C(CCCCCCC[C@H](O)CCCCCCC)=C(OC)C(OC)=C1 InChI=1S/C45H74O5/c1-6-8-10-12-13-14-15-16-17-18-19-22-25-29-36-33-34-38-40-35-41(47-3)44(49-5)39(43(40)50-45(38)42(36)48-4)32-28-24-20-23-27-31-37(46)30-26-21-11-9-7-2/h33-35,37,46H,6-32H2,1-5H3/t37-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C45H74O5 |
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Average Mass | 695.0820 Da |
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Monoisotopic Mass | 694.55363 Da |
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IUPAC Name | (8R)-1-{4,5,10-trimethoxy-11-pentadecyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}pentadecan-8-ol |
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Traditional Name | (8R)-1-{4,5,10-trimethoxy-11-pentadecyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}pentadecan-8-ol |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCCCCC1=C(OC)C2=C(C=C1)C1=C(O2)C(CCCCCCC[C@H](O)CCCCCCC)=C(OC)C(OC)=C1 |
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InChI Identifier | InChI=1S/C45H74O5/c1-6-8-10-12-13-14-15-16-17-18-19-22-25-29-36-33-34-38-40-35-41(47-3)44(49-5)39(43(40)50-45(38)42(36)48-4)32-28-24-20-23-27-31-37(46)30-26-21-11-9-7-2/h33-35,37,46H,6-32H2,1-5H3/t37-/m1/s1 |
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InChI Key | IVGGBDNJNGSPNR-DIPNUNPCSA-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 dibenzofurans. Dibenzofurans are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzofurans |
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Sub Class | Dibenzofurans |
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Direct Parent | Dibenzofurans |
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Alternative Parents | |
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Substituents | - Dibenzofuran
- Fatty alcohol
- Anisole
- Alkyl aryl ether
- Fatty acyl
- Benzenoid
- Heteroaromatic compound
- Furan
- Secondary alcohol
- Oxacycle
- Ether
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- 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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