Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-10 14:24:59 UTC |
---|
Updated at | 2022-09-10 14:24:59 UTC |
---|
NP-MRD ID | NP0301448 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (2s,3r)-3-[(3e)-1,5-dihydroxy-4-methylpent-3-en-1-yl]-4-hydroxy-7-methoxy-2,3,8-trimethyl-2h-naphtho[1,2-b]furan-6,9-dione |
---|
Description | (2S,3R)-3-[(3E)-1,5-dihydroxy-4-methylpent-3-en-1-yl]-4-hydroxy-7-methoxy-2,3,8-trimethyl-2H,3H,6H,9H-naphtho[1,2-b]furan-6,9-dione belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Based on a literature review very few articles have been published on (2S,3R)-3-[(3E)-1,5-dihydroxy-4-methylpent-3-en-1-yl]-4-hydroxy-7-methoxy-2,3,8-trimethyl-2H,3H,6H,9H-naphtho[1,2-b]furan-6,9-dione. |
---|
Structure | COC1=C(C)C(=O)C2=C(C=C(O)C3=C2O[C@@H](C)[C@@]3(C)C(O)C\C=C(/C)CO)C1=O InChI=1S/C22H26O7/c1-10(9-23)6-7-15(25)22(4)12(3)29-21-16-13(8-14(24)17(21)22)19(27)20(28-5)11(2)18(16)26/h6,8,12,15,23-25H,7,9H2,1-5H3/b10-6+/t12-,15?,22-/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C22H26O7 |
---|
Average Mass | 402.4430 Da |
---|
Monoisotopic Mass | 402.16785 Da |
---|
IUPAC Name | (2S,3R)-3-[(3E)-1,5-dihydroxy-4-methylpent-3-en-1-yl]-4-hydroxy-7-methoxy-2,3,8-trimethyl-2H,3H,6H,9H-naphtho[1,2-b]furan-6,9-dione |
---|
Traditional Name | (2S,3R)-3-[(3E)-1,5-dihydroxy-4-methylpent-3-en-1-yl]-4-hydroxy-7-methoxy-2,3,8-trimethyl-2H-naphtho[1,2-b]furan-6,9-dione |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC1=C(C)C(=O)C2=C(C=C(O)C3=C2O[C@@H](C)[C@@]3(C)C(O)C\C=C(/C)CO)C1=O |
---|
InChI Identifier | InChI=1S/C22H26O7/c1-10(9-23)6-7-15(25)22(4)12(3)29-21-16-13(8-14(24)17(21)22)19(27)20(28-5)11(2)18(16)26/h6,8,12,15,23-25H,7,9H2,1-5H3/b10-6+/t12-,15?,22-/m0/s1 |
---|
InChI Key | FBOIBFWCHWNBOE-PUVSASSTSA-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 naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Naphthofurans |
---|
Sub Class | Not Available |
---|
Direct Parent | Naphthofurans |
---|
Alternative Parents | |
---|
Substituents | - Naphthofuran
- Naphthoquinone
- Naphthalene
- Coumaran
- Fatty alcohol
- Aryl ketone
- Quinone
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Fatty acyl
- Benzenoid
- Vinylogous ester
- Secondary alcohol
- Ketone
- Oxacycle
- Ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- 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 | |
---|