Record Information |
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Version | 1.0 |
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Created at | 2021-06-21 00:27:00 UTC |
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Updated at | 2021-06-30 00:18:17 UTC |
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NP-MRD ID | NP0042902 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5-hydroxy-2-(1'-hydroxy-4'-oxo-cyclohex-2'-en-1'-yl)-6,7-dimethoxy-2,3-di+ |
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Provided By | JEOL Database![JEOL Logo](/attributions/jeol_logo.png) |
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Description | 5-hydroxy-2-(1'-hydroxy-4'-oxo-cyclohex-2'-en-1'-yl)-6,7-dimethoxy-2,3-di+ is found in Piper carniconnectivum C. DC. It was first documented in 2014 (Freitas, G. C., et al.). |
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Structure | [H]OC1=C2C(O[C@@]([H])(C([H])([H])C2=O)[C@]2(O[H])C([H])=C([H])C(=O)C([H])([H])C2([H])[H])=C([H])C(OC([H])([H])[H])=C1OC([H])([H])[H] InChI=1S/C17H18O7/c1-22-12-8-11-14(15(20)16(12)23-2)10(19)7-13(24-11)17(21)5-3-9(18)4-6-17/h3,5,8,13,20-21H,4,6-7H2,1-2H3/t13-,17-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C17H18O7 |
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Average Mass | 334.3240 Da |
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Monoisotopic Mass | 334.10525 Da |
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IUPAC Name | (2S)-5-hydroxy-2-[(1R)-1-hydroxy-4-oxocyclohex-2-en-1-yl]-6,7-dimethoxy-3,4-dihydro-2H-1-benzopyran-4-one |
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Traditional Name | (2S)-5-hydroxy-2-[(1R)-1-hydroxy-4-oxocyclohex-2-en-1-yl]-6,7-dimethoxy-2,3-dihydro-1-benzopyran-4-one |
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CAS Registry Number | Not Available |
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SMILES | [H]OC1=C2C(O[C@@]([H])(C([H])([H])C2=O)[C@]2(O[H])C([H])=C([H])C(=O)C([H])([H])C2([H])[H])=C([H])C(OC([H])([H])[H])=C1OC([H])([H])[H] |
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InChI Identifier | InChI=1S/C17H18O7/c1-22-12-8-11-14(15(20)16(12)23-2)10(19)7-13(24-11)17(21)5-3-9(18)4-6-17/h3,5,8,13,20-21H,4,6-7H2,1-2H3/t13-,17-/m0/s1 |
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InChI Key | CKKVFHZSGFGFOK-GUYCJALGSA-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, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CDCl3, 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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Piper carniconnectivum | JEOL database | - Freitas, G. C., et al., Phytochem. 97, 81 (2014)
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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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