Record Information |
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Version | 1.0 |
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Created at | 2023-10-17 16:03:25 UTC |
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Updated at | 2024-05-14 21:46:41 UTC |
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NP-MRD ID | NP0331983 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3,6-Dihydroxy-5-methyl-7-megastigmenic acid-5,9-lactone |
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Description | Not Available |
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Structure | CC1(C)C[C@H](O)C[C@@]2(C)OC(=O)C=C[C@@]12O InChI=1S/C12H18O4/c1-10(2)6-8(13)7-11(3)12(10,15)5-4-9(14)16-11/h4-5,8,13,15H,6-7H2,1-3H3/t8-,11+,12+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C12H18O4 |
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Average Mass | 226.2720 Da |
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Monoisotopic Mass | 226.12051 Da |
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IUPAC Name | (4aR,7S,8aR)-4a,7-dihydroxy-5,5,8a-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-chromen-2-one |
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Traditional Name | (4aR,7S,8aR)-4a,7-dihydroxy-5,5,8a-trimethyl-7,8-dihydro-6H-chromen-2-one |
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CAS Registry Number | Not Available |
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SMILES | CC1(C)C[C@H](O)C[C@@]2(C)OC(=O)C=C[C@@]12O |
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InChI Identifier | InChI=1S/C12H18O4/c1-10(2)6-8(13)7-11(3)12(10,15)5-4-9(14)16-11/h4-5,8,13,15H,6-7H2,1-3H3/t8-,11+,12+/m0/s1 |
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InChI Key | BTNVUNAAQQTJOU-XXILOJSOSA-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, 600 MHz, CD3OD, experimental) | wuhonghua2011@tjutcm.edu.cn | Tianjin University of Traditional Chinese Medicine | Hong-Hua Wu | 2023-10-17 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | wuhonghua2011@tjutcm.edu.cn | Tianjin University of Traditional Chinese Medicine | Hong-Hua Wu | 2023-10-17 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 151 MHz, CD3OD, experimental) | wuhonghua2011@tjutcm.edu.cn | Tianjin University of Traditional Chinese Medicine | Hong-Hua Wu | 2023-10-17 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | wuhonghua2011@tjutcm.edu.cn | Tianjin University of Traditional Chinese Medicine | Hong-Hua Wu | 2023-10-17 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | wuhonghua2011@tjutcm.edu.cn | Tianjin University of Traditional Chinese Medicine | Hong-Hua Wu | 2023-10-17 | 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 | 2024-05-14 | 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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