Record Information |
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Version | 2.0 |
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Created at | 2024-01-13 12:34:52 UTC |
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Updated at | 2024-09-03 04:18:59 UTC |
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NP-MRD ID | NP0332371 |
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Natural Product DOI | https://doi.org/10.57994/1588 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (E)-3-((2S,3R,6S)-3-hydroxy-3,5,6-trimethyl-3,6-dihydro-2H-pyran-2-yl)but-2-enal |
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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)=C[C@@]1(C)O InChI=1S/C12H18O3/c1-8(5-6-13)11-12(4,14)7-9(2)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,3R,6S)-3-hydroxy-3,5,6-trimethyl-3,6-dihydro-2H-pyran-2-yl]but-2-enal |
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Traditional Name | (2E)-3-[(2S,3R,6S)-3-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)=C[C@@]1(C)O |
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InChI Identifier | InChI=1S/C12H18O3/c1-8(5-6-13)11-12(4,14)7-9(2)10(3)15-11/h5-7,10-11,14H,1-4H3/b8-5+/t10-,11-,12+/m0/s1 |
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InChI Key | YXRZDFDZHJNEBB-LBYHSRGNSA-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 | 2024-01-13 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-01-13 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-01-13 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-01-13 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-01-13 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-01-13 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-01-13 | 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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| 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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