Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-07 06:17:33 UTC |
---|
Updated at | 2022-09-07 06:17:33 UTC |
---|
NP-MRD ID | NP0245270 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (4s,4ar,5s)-3,5-dimethyl-9-oxo-4h,4ah,5h,6h,7h-naphtho[2,3-b]furan-4-yl acetate |
---|
Description | (4S,4aR,5S)-3,5-dimethyl-9-oxo-4H,4aH,5H,6H,7H,9H-naphtho[2,3-b]furan-4-yl acetate belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5. Based on a literature review very few articles have been published on (4S,4aR,5S)-3,5-dimethyl-9-oxo-4H,4aH,5H,6H,7H,9H-naphtho[2,3-b]furan-4-yl acetate. |
---|
Structure | C[C@H]1CCC=C2[C@@H]1[C@H](OC(C)=O)C1=C(OC=C1C)C2=O InChI=1S/C16H18O4/c1-8-5-4-6-11-12(8)15(20-10(3)17)13-9(2)7-19-16(13)14(11)18/h6-8,12,15H,4-5H2,1-3H3/t8-,12+,15-/m0/s1 |
---|
Synonyms | Value | Source |
---|
(4S,4AR,5S)-3,5-dimethyl-9-oxo-4H,4ah,5H,6H,7H,9H-naphtho[2,3-b]furan-4-yl acetic acid | Generator |
|
---|
Chemical Formula | C16H18O4 |
---|
Average Mass | 274.3160 Da |
---|
Monoisotopic Mass | 274.12051 Da |
---|
IUPAC Name | (4S,4aR,5S)-3,5-dimethyl-9-oxo-4H,4aH,5H,6H,7H,9H-naphtho[2,3-b]furan-4-yl acetate |
---|
Traditional Name | (4S,4aR,5S)-3,5-dimethyl-9-oxo-4H,4aH,5H,6H,7H-naphtho[2,3-b]furan-4-yl acetate |
---|
CAS Registry Number | Not Available |
---|
SMILES | C[C@H]1CCC=C2[C@@H]1[C@H](OC(C)=O)C1=C(OC=C1C)C2=O |
---|
InChI Identifier | InChI=1S/C16H18O4/c1-8-5-4-6-11-12(8)15(20-10(3)17)13-9(2)7-19-16(13)14(11)18/h6-8,12,15H,4-5H2,1-3H3/t8-,12+,15-/m0/s1 |
---|
InChI Key | ZJSPOXKBWNFPHI-XABDRZNLSA-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 eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Sesquiterpenoids |
---|
Direct Parent | Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Furoeremophilane sesquiterpenoid
- Naphthofuran
- Benzofuran
- Aryl ketone
- Furan
- Heteroaromatic compound
- Carboxylic acid ester
- Ketone
- Carboxylic acid derivative
- Oxacycle
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- 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 | |
---|