Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 10:33:42 UTC |
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Updated at | 2022-09-12 10:33:42 UTC |
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NP-MRD ID | NP0327723 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4,8-dihydroxy-7-methoxy-10-phenyl-3-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaen-2-one |
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Description | 4,8-Dihydroxy-7-methoxy-10-phenyl-3-oxatricyclo[7.3.1.0⁵,¹³]Trideca-1(13),5,7,9,11-pentaen-2-one belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position. 4,8-dihydroxy-7-methoxy-10-phenyl-3-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaen-2-one is found in Xiphidium caeruleum. 4,8-Dihydroxy-7-methoxy-10-phenyl-3-oxatricyclo[7.3.1.0⁵,¹³]Trideca-1(13),5,7,9,11-pentaen-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC2=C3C(=CC=C(C4=CC=CC=C4)C3=C1O)C(=O)OC2O InChI=1S/C19H14O5/c1-23-14-9-13-15-12(18(21)24-19(13)22)8-7-11(16(15)17(14)20)10-5-3-2-4-6-10/h2-9,19-20,22H,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C19H14O5 |
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Average Mass | 322.3160 Da |
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Monoisotopic Mass | 322.08412 Da |
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IUPAC Name | 4,8-dihydroxy-7-methoxy-10-phenyl-3-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5(13),6,8,10-pentaen-2-one |
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Traditional Name | 4,8-dihydroxy-7-methoxy-10-phenyl-3-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5(13),6,8,10-pentaen-2-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC2=C3C(=CC=C(C4=CC=CC=C4)C3=C1O)C(=O)OC2O |
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InChI Identifier | InChI=1S/C19H14O5/c1-23-14-9-13-15-12(18(21)24-19(13)22)8-7-11(16(15)17(14)20)10-5-3-2-4-6-10/h2-9,19-20,22H,1H3 |
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InChI Key | TZMWQJGSAFBSKJ-UHFFFAOYSA-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 naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Naphthalenes |
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Sub Class | Naphthols and derivatives |
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Direct Parent | Naphthols and derivatives |
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Alternative Parents | |
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Substituents | - 1-naphthol
- Benzopyran
- 2-benzopyran
- Anisole
- Alkyl aryl ether
- Monocyclic benzene moiety
- Lactone
- Hemiacetal
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid derivative
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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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