Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 22:23:02 UTC |
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Updated at | 2022-09-07 22:23:02 UTC |
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NP-MRD ID | NP0257294 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 2-[(1r,3r,4s)-4,4a,9,10a-tetrahydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-3-yl]acetate |
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Description | Methyl 2-[(1R,3R,4S)-4,4a,9,10a-tetrahydroxy-5,10-dioxo-1-propyl-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-3-yl]acetate belongs to the class of organic compounds known as naphthopyranone glycosides. Naphthopyranone glycosides are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety. It was first documented in 2002 (PMID: 35412727). Based on a literature review a significant number of articles have been published on methyl 2-[(1R,3R,4S)-4,4a,9,10a-tetrahydroxy-5,10-dioxo-1-propyl-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-3-yl]acetate (PMID: 36099392) (PMID: 31661213) (PMID: 31593386) (PMID: 29589881). |
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Structure | CCC[C@H]1O[C@H](CC(=O)OC)[C@H](O)C2(O)C(=O)C3=CC=CC(O)=C3C(=O)C12O InChI=1S/C19H22O9/c1-3-5-12-18(25)17(24)14-9(6-4-7-10(14)20)15(22)19(18,26)16(23)11(28-12)8-13(21)27-2/h4,6-7,11-12,16,20,23,25-26H,3,5,8H2,1-2H3/t11-,12-,16+,18?,19?/m1/s1 |
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Synonyms | Value | Source |
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Methyl 2-[(1R,3R,4S)-4,4a,9,10a-tetrahydroxy-5,10-dioxo-1-propyl-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-3-yl]acetic acid | Generator |
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Chemical Formula | C19H22O9 |
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Average Mass | 394.3760 Da |
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Monoisotopic Mass | 394.12638 Da |
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IUPAC Name | methyl 2-[(1R,3R,4S)-4,4a,9,10a-tetrahydroxy-5,10-dioxo-1-propyl-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-3-yl]acetate |
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Traditional Name | methyl [(1R,3R,4S)-4,4a,9,10a-tetrahydroxy-5,10-dioxo-1-propyl-1H,3H,4H-naphtho[2,3-c]pyran-3-yl]acetate |
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CAS Registry Number | Not Available |
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SMILES | CCC[C@H]1O[C@H](CC(=O)OC)[C@H](O)C2(O)C(=O)C3=CC=CC(O)=C3C(=O)C12O |
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InChI Identifier | InChI=1S/C19H22O9/c1-3-5-12-18(25)17(24)14-9(6-4-7-10(14)20)15(22)19(18,26)16(23)11(28-12)8-13(21)27-2/h4,6-7,11-12,16,20,23,25-26H,3,5,8H2,1-2H3/t11-,12-,16+,18?,19?/m1/s1 |
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InChI Key | DURBYUMOUFZILU-JQQMGJJUSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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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 |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as naphthopyranone glycosides. Naphthopyranone glycosides are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Naphthopyrans |
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Sub Class | Naphthopyranones |
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Direct Parent | Naphthopyranone glycosides |
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Alternative Parents | |
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Substituents | - Naphthopyranone glycoside
- Naphthoquinone
- Glycosyl compound
- C-glycosyl compound
- Tetralin
- Naphthalene
- Aryl alkyl ketone
- Aryl ketone
- Quinone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Benzenoid
- Pyran
- Oxane
- Monosaccharide
- Vinylogous acid
- Methyl ester
- Tertiary alcohol
- Secondary alcohol
- Ketone
- Carboxylic acid ester
- Oxacycle
- Polyol
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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