Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 04:43:38 UTC |
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Updated at | 2022-09-04 04:43:38 UTC |
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NP-MRD ID | NP0188399 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (4s)-6,11-dihydroxy-4-(1-hydroxy-3,5,6-trimethoxy-9-oxo-10h-acridin-2-yl)-2,2,5-trimethyl-3,4-dihydro-1-oxa-5-azatetraphen-10-one |
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Description | (4S)-6,11-dihydroxy-4-(1-hydroxy-3,5,6-trimethoxy-9-oxo-9,10-dihydroacridin-2-yl)-2,2,5-trimethyl-3,4,5,10-tetrahydro-2H-1-oxa-5-azatetraphen-10-one belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety. (4s)-6,11-dihydroxy-4-(1-hydroxy-3,5,6-trimethoxy-9-oxo-10h-acridin-2-yl)-2,2,5-trimethyl-3,4-dihydro-1-oxa-5-azatetraphen-10-one is found in Citrus maxima. Based on a literature review very few articles have been published on (4S)-6,11-dihydroxy-4-(1-hydroxy-3,5,6-trimethoxy-9-oxo-9,10-dihydroacridin-2-yl)-2,2,5-trimethyl-3,4,5,10-tetrahydro-2H-1-oxa-5-azatetraphen-10-one. |
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Structure | COC1=CC=C2C(=O)C3=C(O)C([C@H]4CC(C)(C)OC5=CC(O)=C6C(=O)C7=CC=CC(O)=C7N(C)C6=C45)=C(OC)C=C3NC2=C1OC InChI=1S/C35H32N2O9/c1-35(2)14-17(24-23(46-35)13-20(39)27-30(24)37(3)29-16(32(27)41)8-7-9-19(29)38)25-22(44-5)12-18-26(33(25)42)31(40)15-10-11-21(43-4)34(45-6)28(15)36-18/h7-13,17,38-39,42H,14H2,1-6H3,(H,36,40)/t17-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C35H32N2O9 |
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Average Mass | 624.6460 Da |
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Monoisotopic Mass | 624.21078 Da |
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IUPAC Name | (4S)-6,11-dihydroxy-4-(1-hydroxy-3,5,6-trimethoxy-9-oxo-9,10-dihydroacridin-2-yl)-2,2,5-trimethyl-3,4,5,10-tetrahydro-2H-1-oxa-5-azatetraphen-10-one |
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Traditional Name | (4S)-6,11-dihydroxy-4-(1-hydroxy-3,5,6-trimethoxy-9-oxo-10H-acridin-2-yl)-2,2,5-trimethyl-3,4-dihydro-1-oxa-5-azatetraphen-10-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C2C(=O)C3=C(O)C([C@H]4CC(C)(C)OC5=CC(O)=C6C(=O)C7=CC=CC(O)=C7N(C)C6=C45)=C(OC)C=C3NC2=C1OC |
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InChI Identifier | InChI=1S/C35H32N2O9/c1-35(2)14-17(24-23(46-35)13-20(39)27-30(24)37(3)29-16(32(27)41)8-7-9-19(29)38)25-22(44-5)12-18-26(33(25)42)31(40)15-10-11-21(43-4)34(45-6)28(15)36-18/h7-13,17,38-39,42H,14H2,1-6H3,(H,36,40)/t17-/m0/s1 |
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InChI Key | UIEVLPRKYIOBRT-KRWDZBQOSA-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Quinolines and derivatives |
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Sub Class | Benzoquinolines |
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Direct Parent | Acridones |
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Alternative Parents | |
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Substituents | - Acridone
- Chromenopyridine
- 2,2-dimethyl-1-benzopyran
- Dihydroquinolone
- 8-hydroxyquinoline
- Chromane
- Benzopyran
- Dihydroquinoline
- 1-benzopyran
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Pyridine
- Benzenoid
- Heteroaromatic compound
- Vinylogous amide
- Vinylogous acid
- Azacycle
- Oxacycle
- Ether
- Organonitrogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Organopnictogen compound
- 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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