Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 04:07:11 UTC |
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Updated at | 2022-09-10 04:07:11 UTC |
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NP-MRD ID | NP0295230 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2z)-1,9-bis(2h-1,3-benzodioxol-5-yl)-3-hydroxynon-2-en-1-one |
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Description | (2z)-1,9-bis(2h-1,3-benzodioxol-5-yl)-3-hydroxynon-2-en-1-one is found in Ruta chalepensis. |
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Structure | O\C(CCCCCCC1=CC=C2OCOC2=C1)=C/C(=O)C1=CC=C2OCOC2=C1 InChI=1S/C23H24O6/c24-18(13-19(25)17-8-10-21-23(12-17)29-15-27-21)6-4-2-1-3-5-16-7-9-20-22(11-16)28-14-26-20/h7-13,24H,1-6,14-15H2/b18-13- |
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Synonyms | Not Available |
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Chemical Formula | C23H24O6 |
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Average Mass | 396.4390 Da |
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Monoisotopic Mass | 396.15729 Da |
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IUPAC Name | (2Z)-1,9-bis(2H-1,3-benzodioxol-5-yl)-3-hydroxynon-2-en-1-one |
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Traditional Name | (2Z)-1,9-bis(2H-1,3-benzodioxol-5-yl)-3-hydroxynon-2-en-1-one |
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CAS Registry Number | Not Available |
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SMILES | O\C(CCCCCCC1=CC=C2OCOC2=C1)=C/C(=O)C1=CC=C2OCOC2=C1 |
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InChI Identifier | InChI=1S/C23H24O6/c24-18(13-19(25)17-8-10-21-23(12-17)29-15-27-21)6-4-2-1-3-5-16-7-9-20-22(11-16)28-14-26-20/h7-13,24H,1-6,14-15H2/b18-13- |
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InChI Key | GECUSNGTKCURGS-AQTBWJFISA-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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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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