Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 18:25:26 UTC |
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Updated at | 2022-09-07 18:25:26 UTC |
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NP-MRD ID | NP0254299 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {1a-isopropyl-3a-methyl-2h,3h,4h,7h,8h-azuleno[1,8a-b]oxiren-6-yl}methyl 4-methoxybenzoate |
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Description | [1B-methyl-6b-(propan-2-yl)-H,H,1bH,2H,5H,6H,6bH-azuleno[1,8a-b]oxiren-4-yl]methyl 4-methoxybenzoate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. {1a-isopropyl-3a-methyl-2h,3h,4h,7h,8h-azuleno[1,8a-b]oxiren-6-yl}methyl 4-methoxybenzoate is found in Ferula communis. Based on a literature review very few articles have been published on [1b-methyl-6b-(propan-2-yl)-H,H,1bH,2H,5H,6H,6bH-azuleno[1,8a-b]oxiren-4-yl]methyl 4-methoxybenzoate. |
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Structure | COC1=CC=C(C=C1)C(=O)OCC1=CCC2(C)CCC3(OC23CC1)C(C)C InChI=1S/C23H30O4/c1-16(2)22-14-13-21(3)11-9-17(10-12-23(21,22)27-22)15-26-20(24)18-5-7-19(25-4)8-6-18/h5-9,16H,10-15H2,1-4H3 |
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Synonyms | Value | Source |
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[1b-Methyl-6b-(propan-2-yl)-H,H,1BH,2H,5H,6H,6BH-azuleno[1,8a-b]oxiren-4-yl]methyl 4-methoxybenzoic acid | Generator |
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Chemical Formula | C23H30O4 |
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Average Mass | 370.4890 Da |
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Monoisotopic Mass | 370.21441 Da |
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IUPAC Name | [1b-methyl-6b-(propan-2-yl)-H,H,1bH,2H,5H,6H,6bH-azuleno[1,8a-b]oxiren-4-yl]methyl 4-methoxybenzoate |
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Traditional Name | {6b-isopropyl-1b-methyl-H,H,2H,5H,6H-azuleno[1,8a-b]oxiren-4-yl}methyl 4-methoxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(C=C1)C(=O)OCC1=CCC2(C)CCC3(OC23CC1)C(C)C |
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InChI Identifier | InChI=1S/C23H30O4/c1-16(2)22-14-13-21(3)11-9-17(10-12-23(21,22)27-22)15-26-20(24)18-5-7-19(25-4)8-6-18/h5-9,16H,10-15H2,1-4H3 |
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InChI Key | RURHAFYWBDYJHL-UHFFFAOYSA-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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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 | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Daucane sesquiterpenoid
- Sesquiterpenoid
- P-methoxybenzoic acid or derivatives
- Benzoate ester
- Benzoic acid or derivatives
- Phenoxy compound
- Anisole
- Methoxybenzene
- Benzoyl
- Phenol ether
- Alkyl aryl ether
- Monocyclic benzene moiety
- Oxane
- Benzenoid
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- Organic oxide
- 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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