Record Information |
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Version | 1.0 |
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Created at | 2021-06-19 18:01:00 UTC |
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Updated at | 2021-06-29 23:51:22 UTC |
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NP-MRD ID | NP0026059 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Pachyclavulariaenone D |
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Provided By | JEOL Database![JEOL Logo](/attributions/jeol_logo.png) |
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Description | Pachyclavulariaenone D is found in Briareum violaceum and Pachyclavularia violacea. It was first documented in 2002 (PMID: 12398546). Based on a literature review very few articles have been published on Pachyclavulariaenone D. |
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Structure | [H]O[C@]1([H])C([H])([H])\C([H])=C(C([H])([H])[H])/C([H])([H])[C@]2([H])O[C@@]3([H])[C@]4([H])[C@@]2([H])C(=C([H])C(=O)[C@]4([H])[C@@]([H])(C([H])([H])[H])C([H])([H])O[C@@]13C([H])([H])[H])C([H])([H])[H] InChI=1S/C20H28O4/c1-10-5-6-15(22)20(4)19-18-16(12(3)9-23-20)13(21)8-11(2)17(18)14(7-10)24-19/h5,8,12,14-19,22H,6-7,9H2,1-4H3/b10-5-/t12-,14-,15+,16-,17-,18-,19-,20-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H28O4 |
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Average Mass | 332.4400 Da |
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Monoisotopic Mass | 332.19876 Da |
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IUPAC Name | (1S,2R,3S,7R,8R,11S,12R,14Z,17S)-12-hydroxy-4,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.0^{2,7}.0^{3,17}]octadeca-4,14-dien-6-one |
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Traditional Name | (1S,2R,3S,7R,8R,11S,12R,14Z,17S)-12-hydroxy-4,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.0^{2,7}.0^{3,17}]octadeca-4,14-dien-6-one |
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CAS Registry Number | Not Available |
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SMILES | [H]O[C@]1([H])C([H])([H])\C([H])=C(C([H])([H])[H])/C([H])([H])[C@]2([H])O[C@@]3([H])[C@]4([H])[C@@]2([H])C(=C([H])C(=O)[C@]4([H])[C@@]([H])(C([H])([H])[H])C([H])([H])O[C@@]13C([H])([H])[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C20H28O4/c1-10-5-6-15(22)20(4)19-18-16(12(3)9-23-20)13(21)8-11(2)17(18)14(7-10)24-19/h5,8,12,14-19,22H,6-7,9H2,1-4H3/b10-5-/t12-,14-,15+,16-,17-,18-,19-,20-/m0/s1 |
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InChI Key | MZJQEVBIFVOTEZ-HEWGSXFMSA-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, 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, 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, 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, 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 | |
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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 | - Cyclohexenone
- Oxepane
- Oxolane
- Secondary alcohol
- Ketone
- Oxacycle
- Ether
- Dialkyl ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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