Record Information |
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Version | 1.0 |
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Created at | 2021-06-19 19:37:47 UTC |
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Updated at | 2021-06-29 23:53:38 UTC |
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NP-MRD ID | NP0027485 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | dehydrooxoperezinone-6-methyl ether |
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Provided By | JEOL Database |
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Description | dehydrooxoperezinone-6-methyl ether is found in Thespesia. It was first documented in 2004 (Puckhaber, L., et al.). Based on a literature review very few articles have been published on 5-methoxy-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.0⁴,¹²]Dodeca-1(11),4,6,8(12)-tetraene-9,10-dione. |
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Structure | [H]C1=C(OC([H])([H])[H])C2=C3C(OC2(C([H])([H])[H])C([H])([H])[H])=C(C(=O)C(=O)C3=C1C([H])([H])[H])C([H])([H])[H] InChI=1S/C16H16O4/c1-7-6-9(19-5)12-11-10(7)14(18)13(17)8(2)15(11)20-16(12,3)4/h6H,1-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C16H16O4 |
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Average Mass | 272.3000 Da |
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Monoisotopic Mass | 272.10486 Da |
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IUPAC Name | 5-methoxy-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4(12),5,7-tetraene-9,10-dione |
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Traditional Name | 5-methoxy-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4(12),5,7-tetraene-9,10-dione |
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CAS Registry Number | Not Available |
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SMILES | [H]C1=C(OC([H])([H])[H])C2=C3C(OC2(C([H])([H])[H])C([H])([H])[H])=C(C(=O)C(=O)C3=C1C([H])([H])[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C16H16O4/c1-7-6-9(19-5)12-11-10(7)14(18)13(17)8(2)15(11)20-16(12,3)4/h6H,1-5H3 |
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InChI Key | BBDQBOFYWDAYIG-UHFFFAOYSA-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 | |
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Chemical Taxonomy |
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Description | This compound belongs to the class of organic compounds known as naphthoquinones. These are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Naphthalenes |
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Sub Class | Naphthoquinones |
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Direct Parent | Naphthoquinones |
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Alternative Parents | |
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Substituents | - Naphthoquinone
- Isocoumaran
- Anisole
- Quinone
- Aryl ketone
- Alkyl aryl ether
- Vinylogous ester
- Ketone
- Cyclic ketone
- Ether
- Oxacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Aldehyde
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- Organic oxide
- 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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