Record Information |
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Version | 1.0 |
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Created at | 2021-06-19 22:33:50 UTC |
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Updated at | 2021-06-30 00:00:07 UTC |
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NP-MRD ID | NP0031496 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-(1S,3aR,7S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-7,7a-dimethyl-1-(2-methyl+ |
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Provided By | JEOL Database |
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Description | (+)-(1S,3aR,7S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-7,7a-dimethyl-1-(2-methyl+ is found in Lepidozia fauriana,. It was first documented in 2001 (Paul, C., et al.). |
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Structure | [H]C([H])([H])C([H])(C(=O)[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]12C([H])([H])[H])C([H])([H])[H] InChI=1S/C15H26O/c1-10(2)14(16)13-9-8-12-7-5-6-11(3)15(12,13)4/h10-13H,5-9H2,1-4H3/t11-,12+,13+,15+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H26O |
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Average Mass | 222.3720 Da |
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Monoisotopic Mass | 222.19837 Da |
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IUPAC Name | 1-[(1S,3aR,7S,7aR)-7,7a-dimethyl-octahydro-1H-inden-1-yl]-2-methylpropan-1-one |
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Traditional Name | 1-[(1S,3aR,7S,7aR)-7,7a-dimethyl-octahydroinden-1-yl]-2-methylpropan-1-one |
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CAS Registry Number | Not Available |
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SMILES | [H]C([H])([H])C([H])(C(=O)[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]12C([H])([H])[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C15H26O/c1-10(2)14(16)13-9-8-12-7-5-6-11(3)15(12,13)4/h10-13H,5-9H2,1-4H3/t11-,12+,13+,15+/m0/s1 |
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InChI Key | VLBHRLBDSSUVAV-KYEXWDHISA-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 (1D, 500 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, C6D6, 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 | Species Name | Source | Reference |
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Lepidozia fauriana | JEOL database | - Paul, C., et al, Phytochemistry 58, 789 (2001)
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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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