Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:10:52 UTC |
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Updated at | 2022-09-09 22:10:52 UTC |
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NP-MRD ID | NP0291182 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,3s,5s,7r,8e,12s)-7-hydroxy-13-isopropyl-1,5,9-trimethyl-4,16-dioxatricyclo[10.4.0.0³,⁵]hexadeca-8,13-dien-15-one |
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Description | Stachatranone B belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond. It was first documented in 2020 (PMID: 32950600). Based on a literature review very few articles have been published on Stachatranone B. |
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Structure | CC(C)C1=CC(=O)O[C@]2(C)C[C@@H]3O[C@@]3(C)C[C@@H](O)\C=C(C)\CC[C@@H]12 InChI=1S/C20H30O4/c1-12(2)15-9-18(22)24-19(4)11-17-20(5,23-17)10-14(21)8-13(3)6-7-16(15)19/h8-9,12,14,16-17,21H,6-7,10-11H2,1-5H3/b13-8+/t14-,16-,17-,19+,20-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H30O4 |
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Average Mass | 334.4560 Da |
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Monoisotopic Mass | 334.21441 Da |
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IUPAC Name | (1R,3S,5S,7R,8E,12S)-7-hydroxy-1,5,9-trimethyl-13-(propan-2-yl)-4,16-dioxatricyclo[10.4.0.0^{3,5}]hexadeca-8,13-dien-15-one |
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Traditional Name | (1R,3S,5S,7R,8E,12S)-7-hydroxy-13-isopropyl-1,5,9-trimethyl-4,16-dioxatricyclo[10.4.0.0^{3,5}]hexadeca-8,13-dien-15-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C1=CC(=O)O[C@]2(C)C[C@@H]3O[C@@]3(C)C[C@@H](O)\C=C(C)\CC[C@@H]12 |
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InChI Identifier | InChI=1S/C20H30O4/c1-12(2)15-9-18(22)24-19(4)11-17-20(5,23-17)10-14(21)8-13(3)6-7-16(15)19/h8-9,12,14,16-17,21H,6-7,10-11H2,1-5H3/b13-8+/t14-,16-,17-,19+,20-/m0/s1 |
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InChI Key | NXBRRXHEXDQCED-GDRNCROPSA-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, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, 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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrans |
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Sub Class | Pyranones and derivatives |
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Direct Parent | Dihydropyranones |
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Alternative Parents | |
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Substituents | - Dihydropyranone
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- 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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