Record Information |
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Version | 1.0 |
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Created at | 2024-05-02 00:14:14 UTC |
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Updated at | 2024-05-03 00:10:57 UTC |
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NP-MRD ID | NP0332904 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | HCDN-DiAcetate |
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Description | Not Available |
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Structure | CCCCCC1=CC(OC(C)=O)=C(C(OC(C)=O)=C1)C1=C(C=CC(C)=C1)C(C)C InChI=1S/C25H32O4/c1-7-8-9-10-20-14-23(28-18(5)26)25(24(15-20)29-19(6)27)22-13-17(4)11-12-21(22)16(2)3/h11-16H,7-10H2,1-6H3 |
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Synonyms | Not Available |
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Chemical Formula | C25H32O4 |
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Average Mass | 396.5270 Da |
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Monoisotopic Mass | 396.23006 Da |
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IUPAC Name | 6-(acetyloxy)-5'-methyl-4-pentyl-2'-(propan-2-yl)-[1,1'-biphenyl]-2-yl acetate |
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Traditional Name | 6-(acetyloxy)-2'-isopropyl-5'-methyl-4-pentyl-[1,1'-biphenyl]-2-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CCCCCC1=CC(OC(C)=O)=C(C(OC(C)=O)=C1)C1=C(C=CC(C)=C1)C(C)C |
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InChI Identifier | InChI=1S/C25H32O4/c1-7-8-9-10-20-14-23(28-18(5)26)25(24(15-20)29-19(6)27)22-13-17(4)11-12-21(22)16(2)3/h11-16H,7-10H2,1-6H3 |
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InChI Key | NLSFUZWPRYDDRH-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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HSQC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | alessio.porta@unipv.it | University of Pavia | Alessio Porta | 2024-05-02 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental) | alessio.porta@unipv.it | University of Pavia | Alessio Porta | 2024-05-02 | View Spectrum | 1D_DEPT NMR | 13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental) | alessio.porta@unipv.it | University of Pavia | Alessio Porta | 2024-05-02 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | alessio.porta@unipv.it | University of Pavia | Alessio Porta | 2024-05-02 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental) | alessio.porta@unipv.it | University of Pavia | Alessio Porta | 2024-05-02 | 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 | Species Name | Source | Reference |
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sp. | | |
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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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