| Record Information |
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| Version | 2.0 |
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| Created at | 2021-06-21 00:16:13 UTC |
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| Updated at | 2021-06-30 00:17:52 UTC |
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| NP-MRD ID | NP0042661 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | trigoxyphin R |
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| Provided By | JEOL Database |
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| Description | Trigoxyphin R belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached. trigoxyphin R is found in Trigonostemon xyphophylloides. trigoxyphin R was first documented in 2013 (Yang, B., et al.). Based on a literature review very few articles have been published on Trigoxyphin R. |
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| Structure | [H]OC1=C([H])C2=C(C([H])=C1C([H])([H])[H])C(=O)C([H])=C1C2=C(C(=O)C1(C([H])([H])[H])C([H])([H])[H])C1=C([H])C2=C(C([H])=C([H])C3=C2C([H])=C(O[H])C(=C3[H])C([H])([H])[H])C(C1=O)(C([H])([H])[H])C([H])([H])[H] InChI=1S/C33H28O5/c1-15-9-17-7-8-23-19(18(17)12-25(15)34)11-22(30(37)32(23,3)4)29-28-21-13-26(35)16(2)10-20(21)27(36)14-24(28)33(5,6)31(29)38/h7-14,34-35H,1-6H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C33H28O5 |
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| Average Mass | 504.5820 Da |
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| Monoisotopic Mass | 504.19367 Da |
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| IUPAC Name | 8-hydroxy-1-(6-hydroxy-1,1,7-trimethyl-2-oxo-1,2-dihydrophenanthren-3-yl)-3,3,7-trimethyl-2H,3H,5H-cyclopenta[a]naphthalene-2,5-dione |
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| Traditional Name | 8-hydroxy-1-(6-hydroxy-1,1,7-trimethyl-2-oxophenanthren-3-yl)-3,3,7-trimethylcyclopenta[a]naphthalene-2,5-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])=C1C2=C(C(=O)C1(C([H])([H])[H])C([H])([H])[H])C1=C([H])C2=C(C([H])=C([H])C3=C2C([H])=C(O[H])C(=C3[H])C([H])([H])[H])C(C1=O)(C([H])([H])[H])C([H])([H])[H] |
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| InChI Identifier | InChI=1S/C33H28O5/c1-15-9-17-7-8-23-19(18(17)12-25(15)34)11-22(30(37)32(23,3)4)29-28-21-13-26(35)16(2)10-20(21)27(36)14-24(28)33(5,6)31(29)38/h7-14,34-35H,1-6H3 |
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| InChI Key | KLCWFWILLJAMHV-UHFFFAOYSA-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, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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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| Description | Belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Phenanthrenes and derivatives |
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| Sub Class | Phenanthrols |
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| Direct Parent | Phenanthrols |
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| Alternative Parents | |
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| Substituents | - Phenanthrol
- Hydrophenanthrene
- 2-naphthol
- Naphthalene
- Aryl ketone
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Cyclic ketone
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic homopolycyclic compound
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| Molecular Framework | Aromatic homopolycyclic compounds |
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| External Descriptors | Not Available |
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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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