| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-09 11:57:09 UTC |
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| Updated at | 2022-09-09 11:57:09 UTC |
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| NP-MRD ID | NP0284307 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (3r)-3,8-dihydroxy-2,2,3-trimethyl-4h-1,12-dioxatetraphen-7-one |
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| Description | (3R)-3,8-dihydroxy-2,2,3-trimethyl-4H-pyrano[3,2-c]xanthen-7-one belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. Based on a literature review very few articles have been published on (3R)-3,8-dihydroxy-2,2,3-trimethyl-4H-pyrano[3,2-c]xanthen-7-one. |
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| Structure | CC1(C)OC2=C3OC4=CC=CC(O)=C4C(=O)C3=CC=C2C[C@@]1(C)O InChI=1S/C19H18O5/c1-18(2)19(3,22)9-10-7-8-11-15(21)14-12(20)5-4-6-13(14)23-17(11)16(10)24-18/h4-8,20,22H,9H2,1-3H3/t19-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C19H18O5 |
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| Average Mass | 326.3480 Da |
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| Monoisotopic Mass | 326.11542 Da |
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| IUPAC Name | (3R)-3,8-dihydroxy-2,2,3-trimethyl-2,3,4,7-tetrahydro-1,12-dioxatetraphen-7-one |
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| Traditional Name | (3R)-3,8-dihydroxy-2,2,3-trimethyl-4H-1,12-dioxatetraphen-7-one |
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| CAS Registry Number | Not Available |
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| SMILES | CC1(C)OC2=C3OC4=CC=CC(O)=C4C(=O)C3=CC=C2C[C@@]1(C)O |
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| InChI Identifier | InChI=1S/C19H18O5/c1-18(2)19(3,22)9-10-7-8-11-15(21)14-12(20)5-4-6-13(14)23-17(11)16(10)24-18/h4-8,20,22H,9H2,1-3H3/t19-/m1/s1 |
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| InChI Key | YBFQUXKDDCJIKI-LJQANCHMSA-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 pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Benzopyrans |
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| Sub Class | 1-benzopyrans |
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| Direct Parent | Pyranoxanthones |
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| Alternative Parents | |
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| Substituents | - Pyranoxanthone
- 2,2-dimethyl-1-benzopyran
- Chromone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Pyranone
- Benzenoid
- Pyran
- Heteroaromatic compound
- Vinylogous acid
- Tertiary alcohol
- Ether
- Oxacycle
- Alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen 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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