| Record Information |
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| Version | 2.0 |
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| Created at | 2021-06-20 18:53:23 UTC |
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| Updated at | 2021-06-30 00:06:25 UTC |
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| NP-MRD ID | NP0035446 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | trigoxyphin G |
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| Provided By | JEOL Database |
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| Description | trigoxyphin G is found in Trigonostemon xyphophylloides. trigoxyphin G was first documented in 2010 (Lin, B. -D., et al.). |
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| Structure | [H]OC1=C([H])C2=C(C([H])=C1C([H])([H])[H])C(=O)C([H])([H])[C@]1([H])C2=C([H])C(=O)[C@@]([H])(O[H])C1(C([H])([H])[H])C([H])([H])[H] InChI=1S/C17H18O4/c1-8-4-11-9(5-13(8)18)10-6-15(20)16(21)17(2,3)12(10)7-14(11)19/h4-6,12,16,18,21H,7H2,1-3H3/t12-,16-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C17H18O4 |
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| Average Mass | 286.3270 Da |
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| Monoisotopic Mass | 286.12051 Da |
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| IUPAC Name | (2S,10aR)-2,6-dihydroxy-1,1,7-trimethyl-1,2,3,9,10,10a-hexahydrophenanthrene-3,9-dione |
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| Traditional Name | (2S,10aR)-2,6-dihydroxy-1,1,7-trimethyl-10,10a-dihydro-2H-phenanthrene-3,9-dione |
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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(=O)C([H])([H])[C@]1([H])C2=C([H])C(=O)[C@@]([H])(O[H])C1(C([H])([H])[H])C([H])([H])[H] |
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| InChI Identifier | InChI=1S/C17H18O4/c1-8-4-11-9(5-13(8)18)10-6-15(20)16(21)17(2,3)12(10)7-14(11)19/h4-6,12,16,18,21H,7H2,1-3H3/t12-,16-/m1/s1 |
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| InChI Key | LBNRPGWLEIKUBN-MLGOLLRUSA-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, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 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 | |
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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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