| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-07 01:50:18 UTC |
|---|
| Updated at | 2022-09-07 01:50:18 UTC |
|---|
| NP-MRD ID | NP0241691 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | 5-ethyl-16-methyl-3,11,14-trioxatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-1,5,7,9,16-pentaene-4,15-dione |
|---|
| Description | 5-Ethyl-16-methyl-3,11,14-trioxatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]Heptadeca-1(10),2(7),5,8,16-pentaene-4,15-dione belongs to the class of organic compounds known as angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety. 5-ethyl-16-methyl-3,11,14-trioxatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-1,5,7,9,16-pentaene-4,15-dione is found in Rauia resinosa. Based on a literature review very few articles have been published on 5-ethyl-16-methyl-3,11,14-trioxatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]Heptadeca-1(10),2(7),5,8,16-pentaene-4,15-dione. |
|---|
| Structure | CCC1=CC2=CC=C3OCC4OC(=O)C(C)=C4C3=C2OC1=O InChI=1S/C17H14O5/c1-3-9-6-10-4-5-11-14(15(10)22-17(9)19)13-8(2)16(18)21-12(13)7-20-11/h4-6,12H,3,7H2,1-2H3 |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C17H14O5 |
|---|
| Average Mass | 298.2940 Da |
|---|
| Monoisotopic Mass | 298.08412 Da |
|---|
| IUPAC Name | 5-ethyl-16-methyl-3,11,14-trioxatetracyclo[8.7.0.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9,16-pentaene-4,15-dione |
|---|
| Traditional Name | 5-ethyl-16-methyl-3,11,14-trioxatetracyclo[8.7.0.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9,16-pentaene-4,15-dione |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | CCC1=CC2=CC=C3OCC4OC(=O)C(C)=C4C3=C2OC1=O |
|---|
| InChI Identifier | InChI=1S/C17H14O5/c1-3-9-6-10-4-5-11-14(15(10)22-17(9)19)13-8(2)16(18)21-12(13)7-20-11/h4-6,12H,3,7H2,1-2H3 |
|---|
| InChI Key | RQENPPHJKASPOY-UHFFFAOYSA-N |
|---|
| Experimental Spectra |
|---|
|
| Not Available | | Predicted Spectra |
|---|
|
| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
|---|
| 1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Chemical Shift Submissions |
|---|
|
| Not Available | | Species |
|---|
| Species of Origin | |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Phenylpropanoids and polyketides |
|---|
| Class | Coumarins and derivatives |
|---|
| Sub Class | Pyranocoumarins |
|---|
| Direct Parent | Angular pyranocoumarins |
|---|
| Alternative Parents | |
|---|
| Substituents | - Angular pyranocoumarin
- Pyranochromene
- 1-benzopyran
- Benzopyran
- Chromane
- Furopyran
- Pyranone
- Alkyl aryl ether
- Benzenoid
- Pyran
- 2-furanone
- Heteroaromatic compound
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Furan
- Dihydrofuran
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aromatic heteropolycyclic 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 | |
|---|