Record Information |
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Version | 1.0 |
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Created at | 2023-05-17 04:00:11 UTC |
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Updated at | 2024-04-19 09:47:53 UTC |
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NP-MRD ID | NP0331629 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | panepocyclinol A |
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Description | Not Available |
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Structure | [H][C@]12C=C3C(=O)C(Cl)=C[C@H](O)[C@@]3([H])[C@]3([H])[C@@H](O)[C@@H]4O[C@@H]4C(=O)[C@]13[C@@H](OC2(C)C)C=C(C)C InChI=1S/C22H25ClO6/c1-8(2)5-13-22-12(21(3,4)29-13)6-9-14(11(24)7-10(23)16(9)25)15(22)17(26)18-19(28-18)20(22)27/h5-7,11-15,17-19,24,26H,1-4H3/t11-,12+,13-,14-,15+,17+,18-,19-,22-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C22H25ClO6 |
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Average Mass | 420.8900 Da |
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Monoisotopic Mass | 420.13397 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 | [H][C@]12C=C3C(=O)C(Cl)=C[C@H](O)[C@@]3([H])[C@]3([H])[C@@H](O)[C@@H]4O[C@@H]4C(=O)[C@]13[C@@H](OC2(C)C)C=C(C)C |
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InChI Identifier | InChI=1S/C22H25ClO6/c1-8(2)5-13-22-12(21(3,4)29-13)6-9-14(11(24)7-10(23)16(9)25)15(22)17(26)18-19(28-18)20(22)27/h5-7,11-15,17-19,24,26H,1-4H3/t11-,12+,13-,14-,15+,17+,18-,19-,22-/m0/s1 |
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InChI Key | XCAIVXMTGMDFJK-HKRWERNPSA-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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NOESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | yuezhouw1120@163.com | Not Available | Not Available | 2023-05-17 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | yuezhouw1120@163.com | Not Available | Not Available | 2023-05-17 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | yuezhouw1120@163.com | Not Available | Not Available | 2023-05-17 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | yuezhouw1120@163.com | Not Available | Not Available | 2023-05-17 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 151 MHz, CDCl3, experimental) | yuezhouw1120@163.com | Not Available | Not Available | 2023-05-17 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 151 MHz, CDCl3, experimental) | yuezhouw1120@163.com | Not Available | Not Available | 2023-05-17 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 151 MHz, CDCl3, experimental) | yuezhouw1120@163.com | Not Available | Not Available | 2023-05-17 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | yuezhouw1120@163.com | Not Available | Not Available | 2023-05-17 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600.13240052 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 150.919407835 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 150.919407835 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 150.919407835 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 | Not Available |
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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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