Record Information |
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Version | 1.0 |
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Created at | 2024-01-09 12:07:43 UTC |
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Updated at | 2024-09-03 04:18:52 UTC |
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NP-MRD ID | NP0332344 |
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DOI | https://doi.org/10.57994/1546 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | compound 7 in CD3OD |
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Description | Not Available |
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Structure | [H]C(=O)\C=C\C=C\C=C\[C@]1(C)[C@]2([H])OC(=O)C1(C)C(=O)[C@@H]2C InChI=1S/C16H18O4/c1-11-12(18)16(3)14(19)20-13(11)15(16,2)9-7-5-4-6-8-10-17/h4-11,13H,1-3H3/b5-4+,8-6+,9-7+/t11-,13+,15+,16?/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C16H18O4 |
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Average Mass | 274.3160 Da |
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Monoisotopic Mass | 274.12051 Da |
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IUPAC Name | (2E,4E,6E)-7-[(1R,6R,7S)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]hepta-2,4,6-trienal |
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Traditional Name | (2E,4E,6E)-7-[(1R,6R,7S)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]hepta-2,4,6-trienal |
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CAS Registry Number | Not Available |
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SMILES | [H]C(=O)\C=C\C=C\C=C\[C@]1(C)[C@]2([H])OC(=O)C1(C)C(=O)[C@@H]2C |
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InChI Identifier | InChI=1S/C16H18O4/c1-11-12(18)16(3)14(19)20-13(11)15(16,2)9-7-5-4-6-8-10-17/h4-11,13H,1-3H3/b5-4+,8-6+,9-7+/t11-,13+,15+,16?/m0/s1 |
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InChI Key | QUTKULOODMLSRA-JGDXGTHOSA-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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ROESY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-01-09 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-01-09 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-01-09 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-01-09 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 101 MHz, CD3OD, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-01-09 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 101 MHz, CD3OD, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-01-09 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-01-09 | View Spectrum |
| Predicted Spectra |
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| Not Available | 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, 400.133121014, CD3OD, simulated) | 838071903@qq.com | jinan university | FuLong Lin | 2024-05-02 | View Spectrum |
| 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 | - Lin FL, Gao JL, Xu Q, Wang GQ, Xiao LY, Dong L, Tang W, Lv JM, Chen GD, Wang Y, Yin ZN, Lu LG, Hu D, Gao H: Absolute Configuration of Oxabornyl Polyenes Prugosenes A1-A3 and Structural Revision of Prugosene A2. J Nat Prod. 2024 Mar 6. doi: 10.1021/acs.jnatprod.3c01143. [PubMed:38447084 ]
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