Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 01:18:28 UTC |
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Updated at | 2022-09-10 01:18:28 UTC |
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NP-MRD ID | NP0293345 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3as,9r)-5-formyl-1-isopropyl-3a-methyl-3h,4h,6h,7h,9h,10h,10ah-cyclohexa[f]azulen-9-yl acetate |
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Description | (3AS,9R)-5-formyl-3a-methyl-1-(propan-2-yl)-3H,3aH,4H,6H,7H,9H,10H,10aH-cyclohexa[f]azulen-9-yl acetate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). (3as,9r)-5-formyl-1-isopropyl-3a-methyl-3h,4h,6h,7h,9h,10h,10ah-cyclohexa[f]azulen-9-yl acetate is found in Dictyota bartayresiana. Based on a literature review very few articles have been published on (3aS,9R)-5-formyl-3a-methyl-1-(propan-2-yl)-3H,3aH,4H,6H,7H,9H,10H,10aH-cyclohexa[f]azulen-9-yl acetate. |
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Structure | CC(C)C1=CC[C@@]2(C)CC3=C(CCC=C3[C@@H](CC12)OC(C)=O)C=O InChI=1S/C21H28O3/c1-13(2)16-8-9-21(4)11-18-15(12-22)6-5-7-17(18)20(10-19(16)21)24-14(3)23/h7-8,12-13,19-20H,5-6,9-11H2,1-4H3/t19?,20-,21+/m1/s1 |
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Synonyms | Value | Source |
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(3AS,9R)-5-formyl-3a-methyl-1-(propan-2-yl)-3H,3ah,4H,6H,7H,9H,10H,10ah-cyclohexa[F]azulen-9-yl acetic acid | Generator |
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Chemical Formula | C21H28O3 |
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Average Mass | 328.4520 Da |
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Monoisotopic Mass | 328.20384 Da |
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IUPAC Name | (3aS,9R)-5-formyl-3a-methyl-1-(propan-2-yl)-3H,3aH,4H,6H,7H,9H,10H,10aH-cyclohexa[f]azulen-9-yl acetate |
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Traditional Name | (3aS,9R)-5-formyl-1-isopropyl-3a-methyl-3H,4H,6H,7H,9H,10H,10aH-cyclohexa[f]azulen-9-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C1=CC[C@@]2(C)CC3=C(CCC=C3[C@@H](CC12)OC(C)=O)C=O |
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InChI Identifier | InChI=1S/C21H28O3/c1-13(2)16-8-9-21(4)11-18-15(12-22)6-5-7-17(18)20(10-19(16)21)24-14(3)23/h7-8,12-13,19-20H,5-6,9-11H2,1-4H3/t19?,20-,21+/m1/s1 |
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InChI Key | PFCUJCKUUCABGO-JUODMZLFSA-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 carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Carboxylic acid derivatives |
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Direct Parent | Carboxylic acid esters |
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Alternative Parents | |
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Substituents | - Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic 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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