Record Information |
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Version | 1.0 |
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Created at | 2024-02-20 08:19:42 UTC |
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Updated at | 2024-04-19 10:10:22 UTC |
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NP-MRD ID | NP0332524 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1R*,2S*,6S*,7R*)-1,2-dihydroxy-α-bisabolol |
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Description | Not Available |
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Structure | [H][C@@]1(CC=C(C)[C@H](O)[C@@H]1O)[C@](C)(O)CCC=C(C)C InChI=1S/C15H26O3/c1-10(2)6-5-9-15(4,18)12-8-7-11(3)13(16)14(12)17/h6-7,12-14,16-18H,5,8-9H2,1-4H3/t12-,13-,14+,15+/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 | (1R,2S,6S)-6-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-3-ene-1,2-diol |
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Traditional Name | (1R,2S,6S)-6-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-3-ene-1,2-diol |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]1(CC=C(C)[C@H](O)[C@@H]1O)[C@](C)(O)CCC=C(C)C |
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InChI Identifier | InChI=1S/C15H26O3/c1-10(2)6-5-9-15(4,18)12-8-7-11(3)13(16)14(12)17/h6-7,12-14,16-18H,5,8-9H2,1-4H3/t12-,13-,14+,15+/m0/s1 |
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InChI Key | GWQAOVFVUUAQKJ-BYNSBNAKSA-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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1D NMR | [13C, ] NMR Spectrum (2D, 101 MHz, CD3OD, experimental) | xinyan_8339@126.com | Not Available | Not Available | 2024-02-20 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 101 MHz, CD3OD, experimental) | xinyan_8339@126.com | Not Available | Not Available | 2024-02-20 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | xinyan_8339@126.com | Not Available | Not Available | 2024-02-20 | 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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| 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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