Record Information |
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Version | 1.0 |
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Created at | 2022-04-29 04:01:36 UTC |
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Updated at | 2022-04-29 04:01:36 UTC |
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NP-MRD ID | NP0082961 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-3-Deacetylcrotepoxide |
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Description | [1R-(1alpha,2alpha,4alpha,5beta,6alpha,7alpha)]-4-Benzoyloxymethyl-5,6-dihydroxy- 3,8-dioxatricyclo[5.1.0.0^2,4^]Octan-5-yl acetate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. (+)-3-Deacetylcrotepoxide is found in Kaempferia rotunda . Based on a literature review very few articles have been published on [1R-(1alpha,2alpha,4alpha,5beta,6alpha,7alpha)]-4-Benzoyloxymethyl-5,6-dihydroxy- 3,8-dioxatricyclo[5.1.0.0^2,4^]Octan-5-yl acetate. |
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Structure | CC(=O)O[C@H]1[C@H](O)[C@H]2O[C@H]2[C@H]2O[C@@]12COC(=O)C1=CC=CC=C1 InChI=1S/C16H16O7/c1-8(17)21-13-10(18)11-12(22-11)14-16(13,23-14)7-20-15(19)9-5-3-2-4-6-9/h2-6,10-14,18H,7H2,1H3/t10-,11-,12-,13+,14-,16+/m1/s1 |
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Synonyms | Value | Source |
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[1R-(1a,2a,4a,5b,6a,7a)]-4-Benzoyloxymethyl-5,6-dihydroxy- 3,8-dioxatricyclo[5.1.0.0^2,4^]octan-5-yl acetate | Generator | [1R-(1a,2a,4a,5b,6a,7a)]-4-Benzoyloxymethyl-5,6-dihydroxy- 3,8-dioxatricyclo[5.1.0.0^2,4^]octan-5-yl acetic acid | Generator | [1R-(1alpha,2alpha,4alpha,5beta,6alpha,7alpha)]-4-Benzoyloxymethyl-5,6-dihydroxy- 3,8-dioxatricyclo[5.1.0.0^2,4^]octan-5-yl acetic acid | Generator | [1R-(1Α,2α,4α,5β,6α,7α)]-4-benzoyloxymethyl-5,6-dihydroxy- 3,8-dioxatricyclo[5.1.0.0^2,4^]octan-5-yl acetate | Generator | [1R-(1Α,2α,4α,5β,6α,7α)]-4-benzoyloxymethyl-5,6-dihydroxy- 3,8-dioxatricyclo[5.1.0.0^2,4^]octan-5-yl acetic acid | Generator |
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Chemical Formula | C16H16O7 |
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Average Mass | 320.2970 Da |
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Monoisotopic Mass | 320.08960 Da |
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IUPAC Name | [(1R,2R,4R,5S,6R,7R)-5-(acetyloxy)-6-hydroxy-3,8-dioxatricyclo[5.1.0.0^{2,4}]octan-4-yl]methyl benzoate |
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Traditional Name | [(1R,2R,4R,5S,6R,7R)-5-(acetyloxy)-6-hydroxy-3,8-dioxatricyclo[5.1.0.0^{2,4}]octan-4-yl]methyl benzoate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)O[C@H]1[C@H](O)[C@H]2O[C@H]2[C@H]2O[C@@]12COC(=O)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C16H16O7/c1-8(17)21-13-10(18)11-12(22-11)14-16(13,23-14)7-20-15(19)9-5-3-2-4-6-9/h2-6,10-14,18H,7H2,1H3/t10-,11-,12-,13+,14-,16+/m1/s1 |
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InChI Key | JTWOJIAZXXXTER-VHYSLAALSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| 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 benzoic acid esters. These are ester derivatives of benzoic acid. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | Benzoic acid esters |
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Alternative Parents | |
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Substituents | - Benzoate ester
- Benzoyl
- Oxepane
- Dicarboxylic acid or derivatives
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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