Record Information |
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Version | 1.0 |
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Created at | 2024-01-04 04:45:01 UTC |
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Updated at | 2024-05-05 00:33:18 UTC |
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NP-MRD ID | NP0332322 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-(7S,8R,2’S,3’S,5’S)-1’-allyl-2’-hydroxy-3’,5’-dimethoxy-7-(3,4,5-trimethoxyphenyl)-5’-oxabicyclo[3.2.2]non-1’-en-4’-one |
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Description | Not Available |
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Structure | COC1=CC(=CC(OC)=C1OC)[C@@H]1[C@@H](C)[C@]2(OC)OC(=O)[C@@]1(OC)[C@@H](O)C(CC=C)=C2 InChI=1S/C23H30O8/c1-8-9-14-12-22(29-6)13(2)18(23(30-7,20(14)24)21(25)31-22)15-10-16(26-3)19(28-5)17(11-15)27-4/h8,10-13,18,20,24H,1,9H2,2-7H3/t13-,18+,20+,22-,23+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C23H30O8 |
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Average Mass | 434.4850 Da |
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Monoisotopic Mass | 434.19407 Da |
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IUPAC Name | (1S,2S,5S,8S,9R)-2-hydroxy-1,5-dimethoxy-9-methyl-3-(prop-2-en-1-yl)-8-(3,4,5-trimethoxyphenyl)-6-oxabicyclo[3.2.2]non-3-en-7-one |
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Traditional Name | (1S,2S,5S,8S,9R)-2-hydroxy-1,5-dimethoxy-9-methyl-3-(prop-2-en-1-yl)-8-(3,4,5-trimethoxyphenyl)-6-oxabicyclo[3.2.2]non-3-en-7-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=CC(OC)=C1OC)[C@@H]1[C@@H](C)[C@]2(OC)OC(=O)[C@@]1(OC)[C@@H](O)C(CC=C)=C2 |
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InChI Identifier | InChI=1S/C23H30O8/c1-8-9-14-12-22(29-6)13(2)18(23(30-7,20(14)24)21(25)31-22)15-10-16(26-3)19(28-5)17(11-15)27-4/h8,10-13,18,20,24H,1,9H2,2-7H3/t13-,18+,20+,22-,23+/m1/s1 |
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InChI Key | XPFCXFDHTXJSLE-AWDBMEFFSA-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, 126 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 | 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 | 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 | 1D NMR | 1H NMR Spectrum (1D, 500.133088302 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 125.77350825 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 | |
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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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