| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2021-06-20 17:52:26 UTC |
|---|
| Updated at | 2021-06-30 00:04:08 UTC |
|---|
| NP-MRD ID | NP0034023 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | trigonochinene E |
|---|
| Provided By | JEOL Database |
|---|
| Description | 3,9-Dimethoxy-1,7-dimethylphenanthrene-2,6-diol 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. trigonochinene E is found in Trigonostemon chinensis and Trigonostemon flavidus. trigonochinene E was first documented in 2008 (Yin, S., et al.). Based on a literature review very few articles have been published on 3,9-dimethoxy-1,7-dimethylphenanthrene-2,6-diol. |
|---|
| Structure | [H]OC1=C(C([H])=C2C(OC([H])([H])[H])=C([H])C3=C(C(O[H])=C(OC([H])([H])[H])C([H])=C3C2=C1[H])C([H])([H])[H])C([H])([H])[H] InChI=1S/C18H18O4/c1-9-5-14-12(6-15(9)19)13-8-17(22-4)18(20)10(2)11(13)7-16(14)21-3/h5-8,19-20H,1-4H3 |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C18H18O4 |
|---|
| Average Mass | 298.3380 Da |
|---|
| Monoisotopic Mass | 298.12051 Da |
|---|
| IUPAC Name | 3,9-dimethoxy-1,7-dimethylphenanthrene-2,6-diol |
|---|
| Traditional Name | trigonochinene E |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | [H]OC1=C(C([H])=C2C(OC([H])([H])[H])=C([H])C3=C(C(O[H])=C(OC([H])([H])[H])C([H])=C3C2=C1[H])C([H])([H])[H])C([H])([H])[H] |
|---|
| InChI Identifier | InChI=1S/C18H18O4/c1-9-5-14-12(6-15(9)19)13-8-17(22-4)18(20)10(2)11(13)7-16(14)21-3/h5-8,19-20H,1-4H3 |
|---|
| InChI Key | YGLNWVUKKIIYBF-UHFFFAOYSA-N |
|---|
| Experimental Spectra |
|---|
|
| | Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
|---|
| 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CDCl3 + CD3OD ( 1 : 1 ), simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3 + CD3OD ( 1 : 1 ), simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CDCl3 + CD3OD ( 1 : 1 ), simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CDCl3 + CD3OD ( 1 : 1 ), simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CDCl3 + CD3OD ( 1 : 1 ), simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CDCl3 + CD3OD ( 1 : 1 ), simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CDCl3 + CD3OD ( 1 : 1 ), simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3 + CD3OD ( 1 : 1 ), simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CDCl3 + CD3OD ( 1 : 1 ), simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3 + CD3OD ( 1 : 1 ), simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CDCl3 + CD3OD ( 1 : 1 ), simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3 + CD3OD ( 1 : 1 ), simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CDCl3 + CD3OD ( 1 : 1 ), simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CDCl3 + CD3OD ( 1 : 1 ), simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CDCl3 + CD3OD ( 1 : 1 ), simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CDCl3 + CD3OD ( 1 : 1 ), simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CDCl3 + CD3OD ( 1 : 1 ), simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CDCl3 + CD3OD ( 1 : 1 ), simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CDCl3 + CD3OD ( 1 : 1 ), simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CDCl3 + CD3OD ( 1 : 1 ), simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Predicted Spectra |
|---|
|
| Not Available | | Chemical Shift Submissions |
|---|
|
| Not Available | | Species |
|---|
| Species of Origin | | Species Name | Source | Reference |
|---|
| Trigonostemon chinensis | JEOL database | - Yin, S., et al, J. Nat. Prod. 71, 1414 (2008)
| | Trigonostemon flavidus | LOTUS Database | |
|
|---|
| Chemical Taxonomy |
|---|
| 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. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Benzenoids |
|---|
| Class | Phenanthrenes and derivatives |
|---|
| Sub Class | Phenanthrols |
|---|
| Direct Parent | Phenanthrols |
|---|
| Alternative Parents | |
|---|
| Substituents | - Phenanthrol
- 2-naphthol
- Naphthalene
- Phenol ether
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Alkyl aryl ether
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homopolycyclic compound
|
|---|
| Molecular Framework | Aromatic homopolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
|
|---|
| Predicted Properties | |
|---|