| Record Information |
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| Version | 2.0 |
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| Created at | 2021-06-20 18:34:43 UTC |
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| Updated at | 2021-06-30 00:05:45 UTC |
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| NP-MRD ID | NP0035013 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | trigonostemon D |
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| Provided By | JEOL Database |
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| Description | (8R)-8,14-dihydroxy-4-methoxy-7,7,13-trimethyltricyclo[9.4.0.0³,⁸]Pentadeca-1(11),2,4,12,14-pentaen-6-one belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. trigonostemon D is found in Trigonostemon chinensis. trigonostemon D was first documented in 2010 (Zhu, Q., et al.). Based on a literature review very few articles have been published on (8R)-8,14-dihydroxy-4-methoxy-7,7,13-trimethyltricyclo[9.4.0.0³,⁸]Pentadeca-1(11),2,4,12,14-pentaen-6-one. |
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| Structure | [H]OC1=C(C([H])=C2C(=C1[H])C([H])=C1C(OC([H])([H])[H])=C([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@@]1(O[H])C([H])([H])C2([H])[H])C([H])([H])[H] InChI=1S/C19H22O4/c1-11-7-12-5-6-19(22)14(8-13(12)9-15(11)20)16(23-4)10-17(21)18(19,2)3/h7-10,20,22H,5-6H2,1-4H3/t19-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C19H22O4 |
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| Average Mass | 314.3810 Da |
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| Monoisotopic Mass | 314.15181 Da |
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| IUPAC Name | (8R)-8,14-dihydroxy-4-methoxy-7,7,13-trimethyltricyclo[9.4.0.0^{3,8}]pentadeca-1(15),2,4,11,13-pentaen-6-one |
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| Traditional Name | (8R)-8,14-dihydroxy-4-methoxy-7,7,13-trimethyltricyclo[9.4.0.0^{3,8}]pentadeca-1(15),2,4,11,13-pentaen-6-one |
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| CAS Registry Number | Not Available |
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| SMILES | [H]OC1=C(C([H])=C2C(=C1[H])C([H])=C1C(OC([H])([H])[H])=C([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@@]1(O[H])C([H])([H])C2([H])[H])C([H])([H])[H] |
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| InChI Identifier | InChI=1S/C19H22O4/c1-11-7-12-5-6-19(22)14(8-13(12)9-15(11)20)16(23-4)10-17(21)18(19,2)3/h7-10,20,22H,5-6H2,1-4H3/t19-/m1/s1 |
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| InChI Key | LYYKCWBLUXKWEW-LJQANCHMSA-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, 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, 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, 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, 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, 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 | | Species Name | Source | Reference |
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| Trigonostemon chinensis | JEOL database | - Zhu, Q., et al, J. Nat. Prod. 73, 40 (2010)
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Phenols |
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| Sub Class | 1-hydroxy-2-unsubstituted benzenoids |
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| Direct Parent | 1-hydroxy-2-unsubstituted benzenoids |
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| Alternative Parents | |
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| Substituents | - 1-hydroxy-2-unsubstituted benzenoid
- Cyclohexenone
- Vinylogous ester
- Tertiary alcohol
- Cyclic ketone
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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