Record Information |
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Version | 1.0 |
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Created at | 2021-06-21 00:30:18 UTC |
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Updated at | 2021-06-30 00:18:24 UTC |
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NP-MRD ID | NP0042980 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-formamidopupukeanane |
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Provided By | JEOL Database |
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Description | 2-formamidopupukeanane is found in Phyllidia coelestis. It was first documented in 2013 (Jaisamut, S., et al.). |
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Structure | [H]N(C([H])=O)[C@]1([H])[C@]2(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]23[H] InChI=1S/C16H27NO/c1-10(2)11-8-16(4)13-5-6-15(3,7-12(11)13)14(16)17-9-18/h9-14H,5-8H2,1-4H3,(H,17,18)/t11-,12+,13+,14+,15-,16-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C16H27NO |
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Average Mass | 249.3980 Da |
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Monoisotopic Mass | 249.20926 Da |
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IUPAC Name | N-[(1R,2S,3R,5R,6S,7S)-1,3-dimethyl-5-(propan-2-yl)tricyclo[4.3.1.0^{3,7}]decan-2-yl]formamide |
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Traditional Name | N-[(1R,2S,3R,5R,6S,7S)-5-isopropyl-1,3-dimethyltricyclo[4.3.1.0^{3,7}]decan-2-yl]formamide |
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CAS Registry Number | Not Available |
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SMILES | [H]N(C([H])=O)[C@]1([H])[C@]2(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]23[H] |
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InChI Identifier | InChI=1S/C16H27NO/c1-10(2)11-8-16(4)13-5-6-15(3,7-12(11)13)14(16)17-9-18/h9-14H,5-8H2,1-4H3,(H,17,18)/t11-,12+,13+,14+,15-,16-/m1/s1 |
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InChI Key | ZMNALZIXBKIMDE-FOLNQXHWSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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Phyllidia coelestis | JEOL database | - Jaisamut, S., et al, J. Nat. Prod. 76, 2158 (2013)
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Chemical Taxonomy |
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Classification | Not classified |
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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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