Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 23:54:52 UTC |
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Updated at | 2022-09-03 23:54:52 UTC |
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NP-MRD ID | NP0184717 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1ar,4as,8s,8as)-4a,8-dimethyl-octahydronaphtho[1,8a-b]oxirene |
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Description | (1R,4aS,8S,8aS)-Octahydro-4a,8-dimethyl-1H-1,8a-epoxynaphthalene belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. (1ar,4as,8s,8as)-4a,8-dimethyl-octahydronaphtho[1,8a-b]oxirene is found in Lophocolea bidentata. Based on a literature review very few articles have been published on (1R,4aS,8S,8aS)-Octahydro-4a,8-dimethyl-1H-1,8a-epoxynaphthalene. |
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Structure | C[C@H]1CCC[C@@]2(C)CCC[C@H]3O[C@@]123 InChI=1S/C12H20O/c1-9-5-3-7-11(2)8-4-6-10-12(9,11)13-10/h9-10H,3-8H2,1-2H3/t9-,10+,11-,12+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C12H20O |
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Average Mass | 180.2910 Da |
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Monoisotopic Mass | 180.15142 Da |
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IUPAC Name | (1bS,5S,5aS,5bR)-1b,5-dimethyl-octahydro-H-naphtho[1,8a-b]oxirene |
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Traditional Name | (1bS,5S,5aS,5bR)-1b,5-dimethyl-octahydronaphtho[1,8a-b]oxirene |
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CAS Registry Number | Not Available |
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SMILES | C[C@H]1CCC[C@@]2(C)CCC[C@H]3O[C@@]123 |
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InChI Identifier | InChI=1S/C12H20O/c1-9-5-3-7-11(2)8-4-6-10-12(9,11)13-10/h9-10H,3-8H2,1-2H3/t9-,10+,11-,12+/m0/s1 |
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InChI Key | KKXSVZHUGGQUGL-WHOHXGKFSA-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 oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Oxepanes |
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Sub Class | Not Available |
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Direct Parent | Oxepanes |
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Alternative Parents | |
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Substituents | - Oxepane
- Oxacycle
- Ether
- Oxirane
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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