Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-07 20:00:41 UTC |
---|
Updated at | 2022-09-07 20:00:41 UTC |
---|
NP-MRD ID | NP0255490 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | n-[1-(4-methoxy-6-oxopyran-2-yl)-3-methylbutyl]ethanimidic acid |
---|
Description | N-[1-(4-methoxy-2-oxo-2H-pyran-6-yl)-3-methylbutyl]ethanimidic acid belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. It was first documented in 2002 (PMID: 35412727). Based on a literature review a significant number of articles have been published on N-[1-(4-methoxy-2-oxo-2H-pyran-6-yl)-3-methylbutyl]ethanimidic acid (PMID: 36099392) (PMID: 31661213) (PMID: 31593386) (PMID: 29589881). |
---|
Structure | COC1=CC(=O)OC(=C1)C(CC(C)C)N=C(C)O InChI=1S/C13H19NO4/c1-8(2)5-11(14-9(3)15)12-6-10(17-4)7-13(16)18-12/h6-8,11H,5H2,1-4H3,(H,14,15) |
---|
Synonyms | Value | Source |
---|
N-[1-(4-Methoxy-2-oxo-2H-pyran-6-yl)-3-methylbutyl]ethanimidate | Generator |
|
---|
Chemical Formula | C13H19NO4 |
---|
Average Mass | 253.2980 Da |
---|
Monoisotopic Mass | 253.13141 Da |
---|
IUPAC Name | N-[1-(4-methoxy-2-oxo-2H-pyran-6-yl)-3-methylbutyl]ethanimidic acid |
---|
Traditional Name | N-[1-(4-methoxy-6-oxopyran-2-yl)-3-methylbutyl]ethanimidic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC1=CC(=O)OC(=C1)C(CC(C)C)N=C(C)O |
---|
InChI Identifier | InChI=1S/C13H19NO4/c1-8(2)5-11(14-9(3)15)12-6-10(17-4)7-13(16)18-12/h6-8,11H,5H2,1-4H3,(H,14,15) |
---|
InChI Key | PFIUOLPDUMSADF-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 | Not Available |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Pyrans |
---|
Sub Class | Pyranones and derivatives |
---|
Direct Parent | Pyranones and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Alkyl aryl ether
- Pyranone
- Heteroaromatic compound
- Vinylogous ester
- Acetamide
- Carboxamide group
- Lactone
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Ether
- Oxacycle
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic nitrogen compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic 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 | |
---|