Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:20:25 UTC |
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Updated at | 2022-09-09 22:20:25 UTC |
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NP-MRD ID | NP0291300 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2s,4as,5's,5''s,8as)-5''-hydroxy-2,5,5,8a-tetramethyl-hexahydrodispiro[naphthalene-1,2':5',3''-bis(oxolane)]-3-one |
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Description | (1R,2S,4aS,5'S,5''S,8aS)-5''-hydroxy-2,5,5,8a-tetramethyl-octahydro-2H-dispiro[naphthalene-1,2':5',3''-Bis(oxolane)]-3-one belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (1r,2s,4as,5's,5''s,8as)-5''-hydroxy-2,5,5,8a-tetramethyl-hexahydrodispiro[naphthalene-1,2':5',3''-bis(oxolane)]-3-one is found in Leonurus japonicus. Based on a literature review very few articles have been published on (1R,2S,4aS,5'S,5''S,8aS)-5''-hydroxy-2,5,5,8a-tetramethyl-octahydro-2H-dispiro[naphthalene-1,2':5',3''-Bis(oxolane)]-3-one. |
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Structure | C[C@@H]1C(=O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@@]11CC[C@]2(CO[C@H](O)C2)O1 InChI=1S/C20H32O4/c1-13-14(21)10-15-17(2,3)6-5-7-18(15,4)20(13)9-8-19(24-20)11-16(22)23-12-19/h13,15-16,22H,5-12H2,1-4H3/t13-,15+,16+,18+,19+,20-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H32O4 |
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Average Mass | 336.4720 Da |
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Monoisotopic Mass | 336.23006 Da |
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IUPAC Name | (1R,2S,4aS,5'S,5''S,8aS)-5''-hydroxy-2,5,5,8a-tetramethyl-octahydro-2H-dispiro[naphthalene-1,2':5',3''-bis(oxolane)]-3-one |
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Traditional Name | (1R,2S,4aS,5'S,5''S,8aS)-5''-hydroxy-2,5,5,8a-tetramethyl-hexahydrodispiro[naphthalene-1,2':5',3''-bis(oxolane)]-3-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1C(=O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@@]11CC[C@]2(CO[C@H](O)C2)O1 |
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InChI Identifier | InChI=1S/C20H32O4/c1-13-14(21)10-15-17(2,3)6-5-7-18(15,4)20(13)9-8-19(24-20)11-16(22)23-12-19/h13,15-16,22H,5-12H2,1-4H3/t13-,15+,16+,18+,19+,20-/m1/s1 |
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InChI Key | GJCMFIRSMWNKEA-WQENPGRGSA-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 diterpenoids. These are terpene compounds formed by four 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 | Diterpenoids |
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Direct Parent | Diterpenoids |
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Alternative Parents | |
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Substituents | - Diterpenoid
- Grindelane diterpenoid
- Oxolane
- Hemiacetal
- Ketone
- Cyclic ketone
- Ether
- Dialkyl ether
- Organoheterocyclic compound
- Oxacycle
- Hydrocarbon derivative
- Organooxygen compound
- Aldehyde
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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