Record Information |
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Version | 1.0 |
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Created at | 2021-06-19 21:32:43 UTC |
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Updated at | 2021-06-29 23:57:52 UTC |
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NP-MRD ID | NP0030095 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-(7S,10S) 3,12-dihydroxycalamenene |
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Provided By | JEOL Database |
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Description | (+)-(7S,10S) 3,12-dihydroxycalamenene is found in Cassia spectabilis (Leguminosae). It was first documented in 2006 (Silva, G. H., et al.). |
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Structure | [H]OC1=C([H])C2=C(C([H])=C1C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])O[H] InChI=1S/C15H22O2/c1-9-4-5-12(11(3)8-16)14-6-10(2)15(17)7-13(9)14/h6-7,9,11-12,16-17H,4-5,8H2,1-3H3/t9-,11-,12-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H22O2 |
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Average Mass | 234.3390 Da |
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Monoisotopic Mass | 234.16198 Da |
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IUPAC Name | (5S,8S)-5-[(2R)-1-hydroxypropan-2-yl]-3,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol |
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Traditional Name | (5S,8S)-5-[(2R)-1-hydroxypropan-2-yl]-3,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol |
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CAS Registry Number | Not Available |
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SMILES | [H]OC1=C([H])C2=C(C([H])=C1C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])O[H] |
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InChI Identifier | InChI=1S/C15H22O2/c1-9-4-5-12(11(3)8-16)14-6-10(2)15(17)7-13(9)14/h6-7,9,11-12,16-17H,4-5,8H2,1-3H3/t9-,11-,12-/m0/s1 |
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InChI Key | JZRBLGYAAXGCNI-DLOVCJGASA-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, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CDCl3, 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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Senna spectabilis | JEOL database | - Silva, G. H., et al, Phytochemistry 67, 1964 (2006)
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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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