Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:32:17 UTC |
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Updated at | 2022-09-09 22:32:18 UTC |
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NP-MRD ID | NP0291440 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3as,7s,7ar)-7-[(2r)-butan-2-yl]-5-methyl-6-oxo-3,3a,7,7a-tetrahydroindene-1-carboxylic acid |
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Description | (3AR,4S,7aS)-4-[(2R)-butan-2-yl]-6-methyl-5-oxo-3a,4,5,7a-tetrahydro-1H-indene-3-carboxylic acid belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. (3as,7s,7ar)-7-[(2r)-butan-2-yl]-5-methyl-6-oxo-3,3a,7,7a-tetrahydroindene-1-carboxylic acid is found in Persicaria lapathifolia. It was first documented in 2022 (PMID: 36115695). Based on a literature review a significant number of articles have been published on (3aR,4S,7aS)-4-[(2R)-butan-2-yl]-6-methyl-5-oxo-3a,4,5,7a-tetrahydro-1H-indene-3-carboxylic acid (PMID: 36115691) (PMID: 36115690) (PMID: 36115694) (PMID: 36115693) (PMID: 36115692) (PMID: 36115689). |
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Structure | CC[C@@H](C)[C@H]1[C@H]2[C@@H](CC=C2C(O)=O)C=C(C)C1=O InChI=1S/C15H20O3/c1-4-8(2)12-13-10(7-9(3)14(12)16)5-6-11(13)15(17)18/h6-8,10,12-13H,4-5H2,1-3H3,(H,17,18)/t8-,10+,12+,13+/m1/s1 |
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Synonyms | Value | Source |
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(3AR,4S,7as)-4-[(2R)-butan-2-yl]-6-methyl-5-oxo-3a,4,5,7a-tetrahydro-1H-indene-3-carboxylate | Generator |
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Chemical Formula | C15H20O3 |
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Average Mass | 248.3220 Da |
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Monoisotopic Mass | 248.14124 Da |
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IUPAC Name | (3aR,4S,7aS)-4-[(2R)-butan-2-yl]-6-methyl-5-oxo-3a,4,5,7a-tetrahydro-1H-indene-3-carboxylic acid |
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Traditional Name | (3aS,7S,7aR)-7-[(2R)-butan-2-yl]-5-methyl-6-oxo-3,3a,7,7a-tetrahydroindene-1-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CC[C@@H](C)[C@H]1[C@H]2[C@@H](CC=C2C(O)=O)C=C(C)C1=O |
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InChI Identifier | InChI=1S/C15H20O3/c1-4-8(2)12-13-10(7-9(3)14(12)16)5-6-11(13)15(17)18/h6-8,10,12-13H,4-5H2,1-3H3,(H,17,18)/t8-,10+,12+,13+/m1/s1 |
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InChI Key | UMNIESTYROBLJP-UKWYHXRUSA-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 cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Cyclohexenones |
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Alternative Parents | |
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Substituents | - Cyclohexenone
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxide
- Hydrocarbon derivative
- 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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