Record Information |
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Version | 1.0 |
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Created at | 2020-12-09 05:51:55 UTC |
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Updated at | 2021-07-15 16:59:46 UTC |
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NP-MRD ID | NP0008216 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 7a-acetoxy-15-methoxy-10-O-methyl-deacetyldihydrobotrydial |
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Provided By | NPAtlas![NPAtlas Logo](/attributions/npatlas_logo_square_small.png) |
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Description | (1R,3R,4S,5R,7S,8S,9R,11S,12S)-11,12-dihydroxy-5,7-dimethoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0⁴,¹²]Dodecan-3-yl acetate belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. 7a-acetoxy-15-methoxy-10-O-methyl-deacetyldihydrobotrydial is found in Daldinia concentrica. It was first documented in 2008 (PMID: 19160523). Based on a literature review very few articles have been published on (1R,3R,4S,5R,7S,8S,9R,11S,12S)-11,12-dihydroxy-5,7-dimethoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0⁴,¹²]Dodecan-3-yl acetate. |
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Structure | [H]O[C@@]1([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]2([H])[C@@]([H])(OC([H])([H])[H])O[C@@]([H])(OC([H])([H])[H])[C@@]3(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])[C@]23O[H] InChI=1S/C19H32O7/c1-9-8-11(21)13-17(3,4)15(25-10(2)20)18(5)16(24-7)26-14(23-6)12(9)19(13,18)22/h9,11-16,21-22H,8H2,1-7H3/t9-,11+,12-,13+,14+,15-,16-,18-,19-/m1/s1 |
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Synonyms | Value | Source |
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(1R,3R,4S,5R,7S,8S,9R,11S,12S)-11,12-Dihydroxy-5,7-dimethoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0,]dodecan-3-yl acetic acid | Generator |
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Chemical Formula | C19H32O7 |
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Average Mass | 372.4580 Da |
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Monoisotopic Mass | 372.21480 Da |
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IUPAC Name | (1R,3R,4S,5R,7S,8S,9R,11S,12S)-11,12-dihydroxy-5,7-dimethoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0^{4,12}]dodecan-3-yl acetate |
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Traditional Name | (1R,3R,4S,5R,7S,8S,9R,11S,12S)-11,12-dihydroxy-5,7-dimethoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0^{4,12}]dodecan-3-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CO[C@H]1O[C@@H](OC)[C@@]2(C)[C@H](OC(C)=O)C(C)(C)[C@@H]3[C@@H](O)C[C@@H](C)[C@H]1[C@]23O |
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InChI Identifier | InChI=1S/C19H32O7/c1-9-8-11(21)13-17(3,4)15(25-10(2)20)18(5)16(24-7)26-14(23-6)12(9)19(13,18)22/h9,11-16,21-22H,8H2,1-7H3/t9-,11+,12-,13+,14+,15-,16-,18-,19-/m1/s1 |
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InChI Key | JDIHIHVNNCZGOU-YICUCPOMSA-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 oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Oxanes |
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Sub Class | Not Available |
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Direct Parent | Oxanes |
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Alternative Parents | |
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Substituents | - Oxane
- Cyclic alcohol
- Tertiary alcohol
- Carboxylic acid ester
- Secondary alcohol
- Acetal
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Oxacycle
- Organic oxide
- Organic oxygen compound
- Alcohol
- Organooxygen compound
- Hydrocarbon derivative
- 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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