Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-05-31 17:51:38 UTC |
---|
Updated at | 2022-05-31 17:51:38 UTC |
---|
NP-MRD ID | NP0138273 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 3-(1,1-Dimethylallyl)-8-hydroxy-7-methoxycoumarin |
---|
Description | 8-Hydroxy-7-methoxy-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one belongs to the class of organic compounds known as hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the coumarin skeleton. 3-(1,1-Dimethylallyl)-8-hydroxy-7-methoxycoumarin is found in Citrus trifoliata. 8-Hydroxy-7-methoxy-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | COC1=C(O)C2=C(C=C1)C=C(C(=O)O2)C(C)(C)C=C InChI=1S/C15H16O4/c1-5-15(2,3)10-8-9-6-7-11(18-4)12(16)13(9)19-14(10)17/h5-8,16H,1H2,2-4H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C15H16O4 |
---|
Average Mass | 260.2890 Da |
---|
Monoisotopic Mass | 260.10486 Da |
---|
IUPAC Name | 8-hydroxy-7-methoxy-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one |
---|
Traditional Name | 8-hydroxy-7-methoxy-3-(2-methylbut-3-en-2-yl)chromen-2-one |
---|
CAS Registry Number | 61899-42-1 |
---|
SMILES | COC1=C(O)C2=C(C=C1)C=C(C(=O)O2)C(C)(C)C=C |
---|
InChI Identifier | InChI=1S/C15H16O4/c1-5-15(2,3)10-8-9-6-7-11(18-4)12(16)13(9)19-14(10)17/h5-8,16H,1H2,2-4H3 |
---|
InChI Key | KNZZAAGBIUZSNV-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 hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the coumarin skeleton. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Coumarins and derivatives |
---|
Sub Class | Hydroxycoumarins |
---|
Direct Parent | Hydroxycoumarins |
---|
Alternative Parents | |
---|
Substituents | - Hydroxycoumarin
- Benzopyran
- 1-benzopyran
- Anisole
- Phenol ether
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Pyranone
- Pyran
- Benzenoid
- Heteroaromatic compound
- Lactone
- Ether
- Organoheterocyclic compound
- Oxacycle
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- 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 | |
---|