Record Information |
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Version | 2.0 |
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Created at | 2022-09-08 11:41:58 UTC |
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Updated at | 2022-09-08 11:41:58 UTC |
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NP-MRD ID | NP0267048 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-{2-[(5-amino-6-methyloxan-2-yl)oxy]-2-(1,6-dihydroxy-3-methyl-5-oxocyclohex-3-en-1-yl)ethyl}-4,5-dihydroxy-6-{5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}naphthalene-1,2-dione |
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Description | 3-{2-[(5-Amino-6-methyloxan-2-yl)oxy]-2-(1,6-dihydroxy-3-methyl-5-oxocyclohex-3-en-1-yl)ethyl}-4,5-dihydroxy-6-{5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}-1,2-dihydronaphthalene-1,2-dione belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Based on a literature review very few articles have been published on 3-{2-[(5-amino-6-methyloxan-2-yl)oxy]-2-(1,6-dihydroxy-3-methyl-5-oxocyclohex-3-en-1-yl)ethyl}-4,5-dihydroxy-6-{5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}-1,2-dihydronaphthalene-1,2-dione. |
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Structure | CC1OC(CCC1N)OC(CC1=C(O)C2=C(C=CC(C3CCC(OC4CCC(O)C(C)O4)C(C)O3)=C2O)C(=O)C1=O)C1(O)CC(C)=CC(=O)C1O InChI=1S/C37H49NO13/c1-16-13-25(40)36(45)37(46,15-16)28(51-30-11-7-23(38)17(2)48-30)14-22-33(42)31-21(34(43)35(22)44)6-5-20(32(31)41)27-10-9-26(19(4)47-27)50-29-12-8-24(39)18(3)49-29/h5-6,13,17-19,23-24,26-30,36,39,41-42,45-46H,7-12,14-15,38H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C37H49NO13 |
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Average Mass | 715.7930 Da |
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Monoisotopic Mass | 715.32039 Da |
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IUPAC Name | 3-{2-[(5-amino-6-methyloxan-2-yl)oxy]-2-(1,6-dihydroxy-3-methyl-5-oxocyclohex-3-en-1-yl)ethyl}-4,5-dihydroxy-6-{5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}-1,2-dihydronaphthalene-1,2-dione |
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Traditional Name | 3-{2-[(5-amino-6-methyloxan-2-yl)oxy]-2-(1,6-dihydroxy-3-methyl-5-oxocyclohex-3-en-1-yl)ethyl}-4,5-dihydroxy-6-{5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}naphthalene-1,2-dione |
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CAS Registry Number | Not Available |
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SMILES | CC1OC(CCC1N)OC(CC1=C(O)C2=C(C=CC(C3CCC(OC4CCC(O)C(C)O4)C(C)O3)=C2O)C(=O)C1=O)C1(O)CC(C)=CC(=O)C1O |
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InChI Identifier | InChI=1S/C37H49NO13/c1-16-13-25(40)36(45)37(46,15-16)28(51-30-11-7-23(38)17(2)48-30)14-22-33(42)31-21(34(43)35(22)44)6-5-20(32(31)41)27-10-9-26(19(4)47-27)50-29-12-8-24(39)18(3)49-29/h5-6,13,17-19,23-24,26-30,36,39,41-42,45-46H,7-12,14-15,38H2,1-4H3 |
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InChI Key | WTGIIZMZZKBZQF-UHFFFAOYSA-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 aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | Aminoglycosides |
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Alternative Parents | |
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Substituents | - Aminoglycoside core
- Naphthoquinone
- 1-naphthol
- Naphthalene
- Aryl ketone
- Quinone
- 1-hydroxy-4-unsubstituted benzenoid
- Cyclohexenone
- Benzenoid
- Oxane
- Vinylogous acid
- Tertiary alcohol
- Cyclic ketone
- Secondary alcohol
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Ether
- Enol
- Dialkyl ether
- Acetal
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Primary amine
- Organonitrogen compound
- Primary aliphatic amine
- Carbonyl group
- Amine
- 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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