Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 21:50:17 UTC |
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Updated at | 2022-09-05 21:50:17 UTC |
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NP-MRD ID | NP0220506 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,4s)-4-isopropyl-7-methoxy-6-methyl-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid |
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Description | (1S,4S)-7-methoxy-6-methyl-4-(propan-2-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (1s,4s)-4-isopropyl-7-methoxy-6-methyl-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid is found in Heterotheca subaxillaris. Based on a literature review very few articles have been published on (1S,4S)-7-methoxy-6-methyl-4-(propan-2-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid. |
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Structure | COC1=CC2=C(C=C1C)[C@@H](CC[C@@H]2C(O)=O)C(C)C InChI=1S/C16H22O3/c1-9(2)11-5-6-12(16(17)18)14-8-15(19-4)10(3)7-13(11)14/h7-9,11-12H,5-6H2,1-4H3,(H,17,18)/t11-,12-/m0/s1 |
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Synonyms | Value | Source |
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(1S,4S)-7-Methoxy-6-methyl-4-(propan-2-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxylate | Generator |
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Chemical Formula | C16H22O3 |
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Average Mass | 262.3490 Da |
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Monoisotopic Mass | 262.15689 Da |
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IUPAC Name | (1S,4S)-7-methoxy-6-methyl-4-(propan-2-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid |
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Traditional Name | (1S,4S)-4-isopropyl-7-methoxy-6-methyl-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC2=C(C=C1C)[C@@H](CC[C@@H]2C(O)=O)C(C)C |
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InChI Identifier | InChI=1S/C16H22O3/c1-9(2)11-5-6-12(16(17)18)14-8-15(19-4)10(3)7-13(11)14/h7-9,11-12H,5-6H2,1-4H3,(H,17,18)/t11-,12-/m0/s1 |
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InChI Key | TZLBIEKHFHDXHJ-RYUDHWBXSA-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 | - Cadinane sesquiterpenoid
- Sesquiterpenoid
- 1-naphthalenecarboxylic acid
- 1-naphthalenecarboxylic acid or derivatives
- Tetralin
- Anisole
- Alkyl aryl ether
- Benzenoid
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- 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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