Record Information |
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Version | 1.0 |
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Created at | 2022-12-23 08:05:18 UTC |
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Updated at | 2024-04-19 09:39:02 UTC |
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NP-MRD ID | NP0331373 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3S,6S,7S,10S)-Tremulene-10,11,12-triol |
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Description | Based on a literature review very few articles have been published on (1S,3aS,4S,7S)-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-1-ol. |
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Structure | [H]OC([H])([H])C1=C2[C@@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]2([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])O[H] InChI=1S/C15H26O3/c1-9-4-5-10(7-16)12(8-17)13-11(9)6-15(2,3)14(13)18/h9-11,14,16-18H,4-8H2,1-3H3/t9-,10+,11-,14+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H26O3 |
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Average Mass | 254.3700 Da |
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Monoisotopic Mass | 254.18819 Da |
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IUPAC Name | (1S,3aS,4S,7S)-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-1-ol |
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Traditional Name | (1S,3aS,4S,7S)-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-1-ol |
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CAS Registry Number | Not Available |
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SMILES | [H]OC([H])([H])C1=C2[C@@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]2([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])O[H] |
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InChI Identifier | InChI=1S/C15H26O3/c1-9-4-5-10(7-16)12(8-17)13-11(9)6-15(2,3)14(13)18/h9-11,14,16-18H,4-8H2,1-3H3/t9-,10+,11-,14+/m0/s1 |
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InChI Key | VAKGCQGAOMIBKI-BBGACYKPSA-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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NOESY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental) | phamthihuong@sookmyung.ac.kr | Not Available | Not Available | 2022-12-23 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental) | phamthihuong@sookmyung.ac.kr | Not Available | Not Available | 2022-12-23 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental) | phamthihuong@sookmyung.ac.kr | Not Available | Not Available | 2022-12-23 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental) | phamthihuong@sookmyung.ac.kr | Not Available | Not Available | 2022-12-23 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 500 MHz, CD3OD, experimental) | phamthihuong@sookmyung.ac.kr | Not Available | Not Available | 2022-12-23 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 126 MHz, CD3OD, experimental) | phamthihuong@sookmyung.ac.kr | Not Available | Not Available | 2022-12-23 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 125.78 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500.18 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| 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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