Record Information |
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Version | 1.0 |
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Created at | 2023-02-02 00:01:45 UTC |
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Updated at | 2024-05-13 01:14:08 UTC |
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NP-MRD ID | NP0331488 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Thorectidol Acetate |
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Description | Not Available |
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Structure | COC1=CC(OC(C)=O)=CC2=C1OC(C)(CCC1=C(C)CCCC1(C)C)C=C2 InChI=1S/C24H32O4/c1-16-8-7-11-23(3,4)20(16)10-13-24(5)12-9-18-14-19(27-17(2)25)15-21(26-6)22(18)28-24/h9,12,14-15H,7-8,10-11,13H2,1-6H3 |
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Synonyms | Not Available |
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Chemical Formula | C24H32O4 |
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Average Mass | 384.5160 Da |
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Monoisotopic Mass | 384.23006 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(OC(C)=O)=CC2=C1OC(C)(CCC1=C(C)CCCC1(C)C)C=C2 |
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InChI Identifier | InChI=1S/C24H32O4/c1-16-8-7-11-23(3,4)20(16)10-13-24(5)12-9-18-14-19(27-17(2)25)15-21(26-6)22(18)28-24/h9,12,14-15H,7-8,10-11,13H2,1-6H3 |
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InChI Key | VCENDWPOQZUYQM-UHFFFAOYSA-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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HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, C6D6, experimental) | davewill@chem.ubc.ca | Not Available | Not Available | 2024-05-11 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, C6D6, experimental) | davewill@chem.ubc.ca | Not Available | Not Available | 2024-05-11 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, C6D6, experimental) | davewill@chem.ubc.ca | Not Available | Not Available | 2024-05-11 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, C6D6, experimental) | davewill@chem.ubc.ca | Not Available | Not Available | 2024-05-11 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, C6D6, experimental) | davewill@chem.ubc.ca | Not Available | Not Available | 2024-05-11 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, C6D6, experimental) | davewill@chem.ubc.ca | Not Available | Not Available | 2024-05-11 | View Spectrum | ROESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, C6D6, experimental) | davewill@chem.ubc.ca | Not Available | Not Available | 2024-05-11 | 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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General References | - Williams DE, Cassel J, Zhu JL, Yang JX, de Voogd NJ, Matainaho T, Salvino JM, Wang YA, Montaner LJ, Tietjen I, Andersen RJ: Thorectidiol A Isolated from the Marine Sponge Dactylospongia elegans Disrupts Interactions of the SARS-CoV-2 Spike Receptor Binding Domain with the Host ACE2 Receptor. J Nat Prod. 2023 Mar 24;86(3):582-588. doi: 10.1021/acs.jnatprod.2c01030. Epub 2023 Jan 19. [PubMed:36657039 ]
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