Record Information |
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Version | 1.0 |
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Created at | 2023-10-17 16:08:29 UTC |
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Updated at | 2024-05-14 21:46:46 UTC |
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NP-MRD ID | NP0331986 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3S,4S)-eucomegastigmane |
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Description | Not Available |
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Structure | CC(=O)\C=C\C1=C(C)[C@@H](O)[C@H](O)CC1(C)C InChI=1S/C13H20O3/c1-8(14)5-6-10-9(2)12(16)11(15)7-13(10,3)4/h5-6,11-12,15-16H,7H2,1-4H3/b6-5+/t11-,12-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C13H20O3 |
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Average Mass | 224.3000 Da |
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Monoisotopic Mass | 224.14124 Da |
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IUPAC Name | (3E)-4-[(3R,4R)-3,4-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]but-3-en-2-one |
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Traditional Name | (3E)-4-[(3R,4R)-3,4-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]but-3-en-2-one |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)\C=C\C1=C(C)[C@@H](O)[C@H](O)CC1(C)C |
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InChI Identifier | InChI=1S/C13H20O3/c1-8(14)5-6-10-9(2)12(16)11(15)7-13(10,3)4/h5-6,11-12,15-16H,7H2,1-4H3/b6-5+/t11-,12-/m1/s1 |
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InChI Key | FXRGLHAKDUTPCV-IEVRTODYSA-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, CD3OD, experimental) | wuhonghua2011@tjutcm.edu.cn | Tianjin University of Traditional Chinese Medicine | Hong-Hua Wu | 2024-05-09 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental) | wuhonghua2011@tjutcm.edu.cn | Tianjin University of Traditional Chinese Medicine | Hong-Hua Wu | 2024-05-09 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | wuhonghua2011@tjutcm.edu.cn | Tianjin University of Traditional Chinese Medicine | Hong-Hua Wu | 2024-05-09 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental) | wuhonghua2011@tjutcm.edu.cn | Tianjin University of Traditional Chinese Medicine | Hong-Hua Wu | 2024-05-09 | 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, 600, CD3OD, simulated) | wuhonghua2011@tjutcm.edu.cn | Tianjin University of Traditional Chinese Medicine | Hong-Hua Wu | 2024-05-09 | View Spectrum |
| Species |
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Species of Origin | Species Name | Source | Reference |
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erecta | | |
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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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