Record Information |
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Version | 1.0 |
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Created at | 2021-06-19 17:33:51 UTC |
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Updated at | 2021-06-29 23:50:23 UTC |
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NP-MRD ID | NP0025435 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Chabrolol A |
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Provided By | JEOL Database |
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Description | Chabrolol A is found in Nephthea chabroli. It was first documented in 2001 (Zhang, W.-H., et al.). |
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Structure | [H]O[C@]1([H])\C([H])=C([H])\[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C1([H])[H] InChI=1S/C17H28O2/c1-14-6-4-7-15(2)9-10-16(18)11-13-17(3,19)12-5-8-14/h7-8,11,13,16,18-19H,4-6,9-10,12H2,1-3H3/b13-11+,14-8-,15-7-/t16-,17+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C17H28O2 |
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Average Mass | 264.4090 Da |
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Monoisotopic Mass | 264.20893 Da |
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IUPAC Name | (1R,2E,4S,7Z,11Z)-1,7,11-trimethylcyclotetradeca-2,7,11-triene-1,4-diol |
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Traditional Name | (1R,2E,4S,7Z,11Z)-1,7,11-trimethylcyclotetradeca-2,7,11-triene-1,4-diol |
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CAS Registry Number | Not Available |
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SMILES | [H]O[C@]1([H])\C([H])=C([H])\[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C1([H])[H] |
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InChI Identifier | InChI=1S/C17H28O2/c1-14-6-4-7-15(2)9-10-16(18)11-13-17(3,19)12-5-8-14/h7-8,11,13,16,18-19H,4-6,9-10,12H2,1-3H3/b13-11+,14-8-,15-7-/t16-,17+/m0/s1 |
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InChI Key | CATGWFPDGYPNRJ-HVIUACIKSA-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, 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, 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, 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, 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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Nephthea chabroli | JEOL database | - Zhang, W.-H., et al, Tetrahedron Letts. 42, 4681 (2001)
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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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