Record Information |
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Version | 1.0 |
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Created at | 2021-06-20 17:47:28 UTC |
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Updated at | 2021-06-30 00:03:58 UTC |
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NP-MRD ID | NP0033908 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | populene H |
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Provided By | JEOL Database |
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Description | populene H is found in Thespesia populnea. It was first documented in 2008 (Boonsri S., et al.). |
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Structure | [H]OC1=C(C2=C(C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])O2)C2=C1O[C@]([H])(O[H])C([H])([H])[C@@]2([H])C([H])([H])[H])C([H])([H])[H] InChI=1S/C15H18O5/c1-6-4-9(16)20-15-10(6)11-12(17)7(2)5-19-14(11)8(3)13(15)18/h6-7,9,16,18H,4-5H2,1-3H3/t6-,7-,9+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H18O5 |
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Average Mass | 278.3040 Da |
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Monoisotopic Mass | 278.11542 Da |
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IUPAC Name | (4R,12S,14R)-9,12-dihydroxy-4,8,14-trimethyl-6,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),2(7),8-trien-3-one |
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Traditional Name | (4R,12S,14R)-9,12-dihydroxy-4,8,14-trimethyl-6,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),2(7),8-trien-3-one |
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CAS Registry Number | Not Available |
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SMILES | [H]OC1=C(C2=C(C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])O2)C2=C1O[C@]([H])(O[H])C([H])([H])[C@@]2([H])C([H])([H])[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C15H18O5/c1-6-4-9(16)20-15-10(6)11-12(17)7(2)5-19-14(11)8(3)13(15)18/h6-7,9,16,18H,4-5H2,1-3H3/t6-,7-,9+/m1/s1 |
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InChI Key | RLGFRXCJYZPFKF-BHNWBGBOSA-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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Thespesia populnea | JEOL database | - Boonsri S., et al, J. Nat. Prod. 71, 1173 (2008)
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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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