Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 23:14:09 UTC |
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Updated at | 2022-09-05 23:14:09 UTC |
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NP-MRD ID | NP0221608 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (s)-2h-1,3-benzodioxol-5-yl[(3s,4r)-4-(2h-1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]methyl acetate |
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Description | (s)-2h-1,3-benzodioxol-5-yl[(3s,4r)-4-(2h-1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]methyl acetate is found in Juniperus chinensis. |
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Structure | CC(=O)O[C@@H]([C@@H]1[C@@H](CC2=CC=C3OCOC3=C2)COC1=O)C1=CC=C2OCOC2=C1 InChI=1S/C22H20O8/c1-12(23)30-21(14-3-5-17-19(8-14)29-11-27-17)20-15(9-25-22(20)24)6-13-2-4-16-18(7-13)28-10-26-16/h2-5,7-8,15,20-21H,6,9-11H2,1H3/t15-,20-,21+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C22H20O8 |
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Average Mass | 412.3940 Da |
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Monoisotopic Mass | 412.11582 Da |
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IUPAC Name | (S)-(2H-1,3-benzodioxol-5-yl)[(3S,4R)-4-[(2H-1,3-benzodioxol-5-yl)methyl]-2-oxooxolan-3-yl]methyl acetate |
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Traditional Name | (S)-2H-1,3-benzodioxol-5-yl[(3S,4R)-4-(2H-1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)O[C@@H]([C@@H]1[C@@H](CC2=CC=C3OCOC3=C2)COC1=O)C1=CC=C2OCOC2=C1 |
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InChI Identifier | InChI=1S/C22H20O8/c1-12(23)30-21(14-3-5-17-19(8-14)29-11-27-17)20-15(9-25-22(20)24)6-13-2-4-16-18(7-13)28-10-26-16/h2-5,7-8,15,20-21H,6,9-11H2,1H3/t15-,20-,21+/m0/s1 |
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InChI Key | DZEVWDCBSHRAMT-ONGXBYRLSA-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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