Record Information |
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Version | 2.0 |
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Created at | 2024-05-30 13:52:18 UTC |
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Updated at | 2024-09-03 04:21:56 UTC |
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NP-MRD ID | NP0333316 |
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Natural Product DOI | https://doi.org/10.57994/2674 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | peniapyrone C |
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Description | Not Available |
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Structure | [H][C@@]12[C@H](OCC)OC3=C(C(=O)OC(C)=C3)[C@]1(C)C=CC2=O InChI=1S/C15H16O5/c1-4-18-14-11-9(16)5-6-15(11,3)12-10(20-14)7-8(2)19-13(12)17/h5-7,11,14H,4H2,1-3H3/t11-,14-,15-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H16O5 |
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Average Mass | 276.2880 Da |
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Monoisotopic Mass | 276.09977 Da |
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IUPAC Name | (2R,6S,7R)-7-ethoxy-2,11-dimethyl-8,12-dioxatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,10-triene-5,13-dione |
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Traditional Name | (2R,6S,7R)-7-ethoxy-2,11-dimethyl-8,12-dioxatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,10-triene-5,13-dione |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]12[C@H](OCC)OC3=C(C(=O)OC(C)=C3)[C@]1(C)C=CC2=O |
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InChI Identifier | InChI=1S/C15H16O5/c1-4-18-14-11-9(16)5-6-15(11,3)12-10(20-14)7-8(2)19-13(12)17/h5-7,11,14H,4H2,1-3H3/t11-,14-,15-/m1/s1 |
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InChI Key | QJIJSYFIQDGRFO-KCPJHIHWSA-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, 600 MHz, C2D6OS, experimental) | baiy@iae.ac.cn | Institute of Applied Ecology, Chinese Academy of Sciences | Yan Bai | 2024-05-30 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | baiy@iae.ac.cn | Institute of Applied Ecology, Chinese Academy of Sciences | Yan Bai | 2024-05-30 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | baiy@iae.ac.cn | Institute of Applied Ecology, Chinese Academy of Sciences | Yan Bai | 2024-05-30 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | baiy@iae.ac.cn | Institute of Applied Ecology, Chinese Academy of Sciences | Yan Bai | 2024-05-30 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental) | baiy@iae.ac.cn | Institute of Applied Ecology, Chinese Academy of Sciences | Yan Bai | 2024-05-30 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental) | baiy@iae.ac.cn | Institute of Applied Ecology, Chinese Academy of Sciences | Yan Bai | 2024-05-30 | View Spectrum |
| Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| Chemical Shift Submissions |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 1H NMR Spectrum (1D, 600.133705802, C2D6OS, simulated) | baiy@iae.ac.cn | Institute of Applied Ecology, Chinese Academy of Sciences | Yan Bai | 2024-05-30 | View Spectrum |
| Species |
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Species of Origin | Species Name | Source | Reference |
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brefeldianum F4a | | |
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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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