Record Information |
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Version | 2.0 |
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Created at | 2021-06-20 22:26:43 UTC |
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Updated at | 2021-06-30 00:14:00 UTC |
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NP-MRD ID | NP0040223 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 10betaH-6beta-acetoxy-7alpha,11alpha-epoxyeremophilan-8-one |
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Provided By | JEOL Database |
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Description | Acetic acid (2R)-3-oxo-3',3',8alpha,8aalpha-tetramethyl-3,4,4aalpha,5,6,7,8,8a-octahydrospiro[naphthalene-2(1H),2'-oxirane]-1alpha-yl ester belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). 10betaH-6beta-acetoxy-7alpha,11alpha-epoxyeremophilan-8-one is found in Ligularia lamarum and Ligularia subspicata. 10betaH-6beta-acetoxy-7alpha,11alpha-epoxyeremophilan-8-one was first documented in 2011 (Saito, Y., et al.). Based on a literature review very few articles have been published on Acetic acid (2R)-3-oxo-3',3',8alpha,8aalpha-tetramethyl-3,4,4aalpha,5,6,7,8,8a-octahydrospiro[naphthalene-2(1H),2'-oxirane]-1alpha-yl ester. |
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Structure | [H]C([H])([H])C(=O)O[C@]1([H])[C@]2(OC2(C([H])([H])[H])C([H])([H])[H])C(=O)C([H])([H])[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]12C([H])([H])[H] InChI=1S/C17H26O4/c1-10-7-6-8-12-9-13(19)17(15(3,4)21-17)14(16(10,12)5)20-11(2)18/h10,12,14H,6-9H2,1-5H3/t10-,12+,14-,16+,17+/m0/s1 |
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Synonyms | Value | Source |
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Acetate (2R)-3-oxo-3',3',8a,8aalpha-tetramethyl-3,4,4aalpha,5,6,7,8,8a-octahydrospiro[naphthalene-2(1H),2'-oxirane]-1a-yl ester | Generator | Acetate (2R)-3-oxo-3',3',8alpha,8aalpha-tetramethyl-3,4,4aalpha,5,6,7,8,8a-octahydrospiro[naphthalene-2(1H),2'-oxirane]-1alpha-yl ester | Generator | Acetate (2R)-3-oxo-3',3',8α,8aalpha-tetramethyl-3,4,4aalpha,5,6,7,8,8a-octahydrospiro[naphthalene-2(1H),2'-oxirane]-1α-yl ester | Generator | Acetic acid (2R)-3-oxo-3',3',8a,8aalpha-tetramethyl-3,4,4aalpha,5,6,7,8,8a-octahydrospiro[naphthalene-2(1H),2'-oxirane]-1a-yl ester | Generator | Acetic acid (2R)-3-oxo-3',3',8α,8aalpha-tetramethyl-3,4,4aalpha,5,6,7,8,8a-octahydrospiro[naphthalene-2(1H),2'-oxirane]-1α-yl ester | Generator |
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Chemical Formula | C17H26O4 |
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Average Mass | 294.3910 Da |
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Monoisotopic Mass | 294.18311 Da |
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IUPAC Name | (1S,2R,4aR,8S,8aR)-3',3',8,8a-tetramethyl-3-oxo-octahydro-1H-spiro[naphthalene-2,2'-oxirane]-1-yl acetate |
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Traditional Name | (1S,2R,4aR,8S,8aR)-3',3',8,8a-tetramethyl-3-oxo-hexahydro-1H-spiro[naphthalene-2,2'-oxirane]-1-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | [H]C([H])([H])C(=O)O[C@]1([H])[C@]2(OC2(C([H])([H])[H])C([H])([H])[H])C(=O)C([H])([H])[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]12C([H])([H])[H] |
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InChI Identifier | InChI=1S/C17H26O4/c1-10-7-6-8-12-9-13(19)17(15(3,4)21-17)14(16(10,12)5)20-11(2)18/h10,12,14H,6-9H2,1-5H3/t10-,12+,14-,16+,17+/m0/s1 |
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InChI Key | DPWOQVYZNDXRAN-OEWFIBSQSA-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, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
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Predicted Spectra |
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| Not Available |
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Chemical Shift Submissions |
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| Not Available |
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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 carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Carboxylic acid derivatives |
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Direct Parent | Carboxylic acid esters |
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Alternative Parents | |
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Substituents | - Ketone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Ether
- Oxirane
- Dialkyl ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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