Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 22:28:39 UTC |
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Updated at | 2022-09-06 22:28:39 UTC |
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NP-MRD ID | NP0238981 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 7-hydroxy-2-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione |
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Description | 7-Hydroxy-2-methoxy-4b,8,8-trimethyl-1,4,4b,5,6,7,8,8a,9,10-decahydrophenanthrene-1,4-dione belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 7-hydroxy-2-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione is found in Taiwania cryptomerioides. 7-Hydroxy-2-methoxy-4b,8,8-trimethyl-1,4,4b,5,6,7,8,8a,9,10-decahydrophenanthrene-1,4-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC(=O)C2=C(CCC3C(C)(C)C(O)CCC23C)C1=O InChI=1S/C18H24O4/c1-17(2)13-6-5-10-15(18(13,3)8-7-14(17)20)11(19)9-12(22-4)16(10)21/h9,13-14,20H,5-8H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C18H24O4 |
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Average Mass | 304.3860 Da |
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Monoisotopic Mass | 304.16746 Da |
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IUPAC Name | 7-hydroxy-2-methoxy-4b,8,8-trimethyl-1,4,4b,5,6,7,8,8a,9,10-decahydrophenanthrene-1,4-dione |
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Traditional Name | 7-hydroxy-2-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=O)C2=C(CCC3C(C)(C)C(O)CCC23C)C1=O |
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InChI Identifier | InChI=1S/C18H24O4/c1-17(2)13-6-5-10-15(18(13,3)8-7-14(17)20)11(19)9-12(22-4)16(10)21/h9,13-14,20H,5-8H2,1-4H3 |
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InChI Key | FRKQXCXTRIFGAC-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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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
- Phenanthrene
- Hydrophenanthrene
- Vinylogous ester
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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