Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 20:40:14 UTC |
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Updated at | 2022-04-28 20:40:14 UTC |
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NP-MRD ID | NP0075390 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-Guayulin B |
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Description | (1R,2S,4Z,8E,10S)-4,8,11,11-tetramethylbicyclo[8.1.0]Undeca-4,8-dien-2-yl 4-methoxybenzoate belongs to the class of organic compounds known as bicyclogermacrane and isolepidozane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the bicyclogermacrane (3,7,11,11-tetramethylbicyclo[8.1.0]Undecane, 9CI) skeleton or the isolepidozane skeleton. (+)-Guayulin B is found in Parthenium argentatum and Parthenium argentatum Gray. Based on a literature review very few articles have been published on (1R,2S,4Z,8E,10S)-4,8,11,11-tetramethylbicyclo[8.1.0]Undeca-4,8-dien-2-yl 4-methoxybenzoate. |
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Structure | COC1=CC=C(C=C1)C(=O)O[C@H]1C\C(C)=C/CC\C(C)=C\[C@H]2[C@@H]1C2(C)C InChI=1S/C23H30O3/c1-15-7-6-8-16(2)14-20(21-19(13-15)23(21,3)4)26-22(24)17-9-11-18(25-5)12-10-17/h8-13,19-21H,6-7,14H2,1-5H3/b15-13+,16-8-/t19-,20-,21-/m0/s1 |
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Synonyms | Value | Source |
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(1R,2S,4Z,8E,10S)-4,8,11,11-Tetramethylbicyclo[8.1.0]undeca-4,8-dien-2-yl 4-methoxybenzoic acid | Generator |
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Chemical Formula | C23H30O3 |
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Average Mass | 354.4900 Da |
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Monoisotopic Mass | 354.21949 Da |
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IUPAC Name | (1R,2S,4Z,8E,10S)-4,8,11,11-tetramethylbicyclo[8.1.0]undeca-4,8-dien-2-yl 4-methoxybenzoate |
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Traditional Name | (1R,2S,4Z,8E,10S)-4,8,11,11-tetramethylbicyclo[8.1.0]undeca-4,8-dien-2-yl 4-methoxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(C=C1)C(=O)O[C@H]1C\C(C)=C/CC\C(C)=C\[C@H]2[C@@H]1C2(C)C |
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InChI Identifier | InChI=1S/C23H30O3/c1-15-7-6-8-16(2)14-20(21-19(13-15)23(21,3)4)26-22(24)17-9-11-18(25-5)12-10-17/h8-13,19-21H,6-7,14H2,1-5H3/b15-13+,16-8-/t19-,20-,21-/m0/s1 |
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InChI Key | PSEUVXLMKIAASF-WCYFENBPSA-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 bicyclogermacrane and isolepidozane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the bicyclogermacrane (3,7,11,11-tetramethylbicyclo[8.1.0]Undecane, 9CI) skeleton or the isolepidozane skeleton. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Sesquiterpenoids |
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Direct Parent | Bicyclogermacrane and isolepidozane sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Bicyclogermacrane sesquiterpenoid
- P-methoxybenzoic acid or derivatives
- Benzoate ester
- Benzoic acid or derivatives
- Phenoxy compound
- Methoxybenzene
- Phenol ether
- Benzoyl
- Anisole
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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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