Record Information |
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Version | 1.0 |
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Created at | 2021-06-21 00:56:36 UTC |
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Updated at | 2021-06-30 00:19:20 UTC |
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NP-MRD ID | NP0043573 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | boeravinone K |
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Provided By | JEOL Database![JEOL Logo](/attributions/jeol_logo.png) |
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Description | boeravinone K is found in Boerhaavia diffusa. It was first documented in 2013 (Bairwa, K., et al.). |
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Structure | [H]OC1=C([H])C(O[H])=C2C(=O)C3=C(OC2=C1[H])[C@@]([H])(OC([H])([H])[H])OC1=C3C([H])=C([H])C([H])=C1[H] InChI=1S/C17H12O6/c1-21-17-16-13(9-4-2-3-5-11(9)23-17)15(20)14-10(19)6-8(18)7-12(14)22-16/h2-7,17-19H,1H3/t17-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C17H12O6 |
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Average Mass | 312.2770 Da |
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Monoisotopic Mass | 312.06339 Da |
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IUPAC Name | (6S)-9,11-dihydroxy-6-methoxy-6,12-dihydro-5,7-dioxatetraphen-12-one |
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Traditional Name | (6S)-9,11-dihydroxy-6-methoxy-6H-5,7-dioxatetraphen-12-one |
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CAS Registry Number | Not Available |
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SMILES | [H]OC1=C([H])C(O[H])=C2C(=O)C3=C(OC2=C1[H])[C@@]([H])(OC([H])([H])[H])OC1=C3C([H])=C([H])C([H])=C1[H] |
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InChI Identifier | InChI=1S/C17H12O6/c1-21-17-16-13(9-4-2-3-5-11(9)23-17)15(20)14-10(19)6-8(18)7-12(14)22-16/h2-7,17-19H,1H3/t17-/m0/s1 |
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InChI Key | FEMUUAWKOBNFCK-KRWDZBQOSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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Boerhavia diffusa | JEOL database | - Bairwa, K., et al, J. Nat. Prod. 76, 1393 (2013)
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Chemical Taxonomy |
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Classification | Not classified |
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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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