Record Information |
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Version | 1.0 |
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Created at | 2024-01-09 12:16:22 UTC |
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Updated at | 2024-05-02 12:49:02 UTC |
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NP-MRD ID | NP0332348 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | compound 8 in CD3CN |
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Description | Not Available |
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Structure | [H]C(=O)\C=C(/C)[C@H]1O[C@@H](C)[C@@](C)(O)C=C1C InChI=1S/C12H18O3/c1-8(5-6-13)11-9(2)7-12(4,14)10(3)15-11/h5-7,10-11,14H,1-4H3/b8-5+/t10-,11+,12-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C12H18O3 |
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Average Mass | 210.2730 Da |
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Monoisotopic Mass | 210.12559 Da |
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IUPAC Name | (2E)-3-[(2S,5S,6S)-5-hydroxy-3,5,6-trimethyl-5,6-dihydro-2H-pyran-2-yl]but-2-enal |
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Traditional Name | (2E)-3-[(2S,5S,6S)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]but-2-enal |
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CAS Registry Number | Not Available |
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SMILES | [H]C(=O)\C=C(/C)[C@H]1O[C@@H](C)[C@@](C)(O)C=C1C |
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InChI Identifier | InChI=1S/C12H18O3/c1-8(5-6-13)11-9(2)7-12(4,14)10(3)15-11/h5-7,10-11,14H,1-4H3/b8-5+/t10-,11+,12-/m0/s1 |
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InChI Key | DWEMOBPPIZAPOR-PJNVQTKCSA-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, 400 MHz, CD3OD, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-01-09 | View Spectrum | ROESY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, C2D6OS, 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 | 1D NMR | 1H NMR Spectrum (1D, 400.133121014 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100.624339468 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100.623836405 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400.133121014 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100.624339468 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100.623836405 MHz, CD3OD, 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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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 1H NMR Spectrum (1D, 400.133121014, CD3CN, simulated) | 838071903 | 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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