Record Information |
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Version | 1.0 |
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Created at | 2021-06-20 18:22:14 UTC |
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Updated at | 2021-06-30 00:05:18 UTC |
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NP-MRD ID | NP0034722 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | paeoniflorone |
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Provided By | JEOL Database |
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Description | paeoniflorone is found in Paeonia albiflora. It was first documented in 2009 ( Duan, W. -J., et al.). |
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Structure | [H]OC1=C([H])C(=C([H])C(O[H])=C1O[H])C(=O)OC([H])([H])[C@]1(C([H])([H])[H])[C@@]2([H])C(=O)C([H])([H])[C@]([H])(C([H])([H])[H])[C@]1(O[H])C2([H])[H] InChI=1S/C17H20O7/c1-8-3-11(18)10-6-17(8,23)16(10,2)7-24-15(22)9-4-12(19)14(21)13(20)5-9/h4-5,8,10,19-21,23H,3,6-7H2,1-2H3/t8-,10+,16+,17+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C17H20O7 |
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Average Mass | 336.3400 Da |
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Monoisotopic Mass | 336.12090 Da |
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IUPAC Name | [(1R,2S,5S,6S)-1-hydroxy-2,6-dimethyl-4-oxobicyclo[3.1.1]heptan-6-yl]methyl 3,4,5-trihydroxybenzoate |
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Traditional Name | [(1R,2S,5S,6S)-1-hydroxy-2,6-dimethyl-4-oxobicyclo[3.1.1]heptan-6-yl]methyl 3,4,5-trihydroxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | [H]OC1=C([H])C(=C([H])C(O[H])=C1O[H])C(=O)OC([H])([H])[C@]1(C([H])([H])[H])[C@@]2([H])C(=O)C([H])([H])[C@]([H])(C([H])([H])[H])[C@]1(O[H])C2([H])[H] |
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InChI Identifier | InChI=1S/C17H20O7/c1-8-3-11(18)10-6-17(8,23)16(10,2)7-24-15(22)9-4-12(19)14(21)13(20)5-9/h4-5,8,10,19-21,23H,3,6-7H2,1-2H3/t8-,10+,16+,17+/m0/s1 |
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InChI Key | BCWBVYONIOEKQB-IVDVLAQZSA-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, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CD3OD, 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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Paeonia lactiflora | JEOL database | - Duan, W. -J., et al, J. Nat. Prod. 72, 1579 (2009)
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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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