Record Information |
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Version | 1.0 |
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Created at | 2024-01-04 04:44:52 UTC |
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Updated at | 2024-05-05 00:33:03 UTC |
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NP-MRD ID | NP0332321 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-(7S,8R,1’R,3’R,5’R,6’S)-delta8’-6’-hydroxy-3,4-methylenedioxy-,5,3’,5’-trimethoxy-1’,2’,3’,4,’5’,6’-hexahydro-4’-oxo-7.3’,8.5’-neolignan |
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Description | Not Available |
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Structure | COC1=CC(=CC2=C1OCO2)[C@@H]1[C@@H](C)[C@@]2(OC)[C@@H](O)[C@H](CC=C)C[C@]1(OC)C2=O InChI=1S/C22H28O7/c1-6-7-13-10-21(26-4)17(12(2)22(27-5,19(13)23)20(21)24)14-8-15(25-3)18-16(9-14)28-11-29-18/h6,8-9,12-13,17,19,23H,1,7,10-11H2,2-5H3/t12-,13-,17+,19+,21-,22-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C22H28O7 |
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Average Mass | 404.4590 Da |
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Monoisotopic Mass | 404.18350 Da |
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IUPAC Name | (1R,2S,3R,5R,6S,7R)-2-hydroxy-1,5-dimethoxy-6-(7-methoxy-2H-1,3-benzodioxol-5-yl)-7-methyl-3-(prop-2-en-1-yl)bicyclo[3.2.1]octan-8-one |
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Traditional Name | (1R,2S,3R,5R,6S,7R)-2-hydroxy-1,5-dimethoxy-6-(7-methoxy-2H-1,3-benzodioxol-5-yl)-7-methyl-3-(prop-2-en-1-yl)bicyclo[3.2.1]octan-8-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=CC2=C1OCO2)[C@@H]1[C@@H](C)[C@@]2(OC)[C@@H](O)[C@H](CC=C)C[C@]1(OC)C2=O |
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InChI Identifier | InChI=1S/C22H28O7/c1-6-7-13-10-21(26-4)17(12(2)22(27-5,19(13)23)20(21)24)14-8-15(25-3)18-16(9-14)28-11-29-18/h6,8-9,12-13,17,19,23H,1,7,10-11H2,2-5H3/t12-,13-,17+,19+,21-,22-/m1/s1 |
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InChI Key | TZMFUTSJKCOTPQ-ASEGUAHDSA-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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COSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | batista.junior@unifesp.br | Federal University of Sao Paulo - UNIFESP | Joao M Batista Jr | 2024-05-03 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, CDCl3, experimental) | batista.junior@unifesp.br | Federal University of Sao Paulo - UNIFESP | Joao M Batista Jr | 2024-05-03 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | batista.junior@unifesp.br | Federal University of Sao Paulo - UNIFESP | Joao M Batista Jr | 2024-05-03 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental) | batista.junior@unifesp.br | Federal University of Sao Paulo - UNIFESP | Joao M Batista Jr | 2024-05-03 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | batista.junior@unifesp.br | Federal University of Sao Paulo - UNIFESP | Joao M Batista Jr | 2024-05-03 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | batista.junior@unifesp.br | Federal University of Sao Paulo - UNIFESP | Joao M Batista Jr | 2024-05-03 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, CDCl3, experimental) | batista.junior@unifesp.br | Federal University of Sao Paulo - UNIFESP | Joao M Batista Jr | 2024-05-03 | 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 | |
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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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