Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 09:07:14 UTC |
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Updated at | 2022-09-12 09:07:14 UTC |
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NP-MRD ID | NP0326986 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2's,3's)-1,2',3',8,10'-pentahydroxy-3,5',7'-trimethoxy-2',6-dimethyl-1',3'-dihydro-[2,9'-bianthracene]-4',9,10-trione |
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Description | (2'S,3'S)-2',3'-Dihydro-1,2',3',8,10'-pentahydroxy-3,5',7'-trimethoxy-2',6-dimethyl[2,9'-bianthracene]-4',9,10(1'H)-trione belongs to the class of organic compounds known as arylnaphthalene lignans. These are lignans containing the arylnaphthalene skeleton, especially 9-(2H-1,3-benzodioxol-5-yl)-1H,3H-naphtho[2,3-c]furan-1-one or a derivative thereof. Arylnaphthalene lignans occur in nature and exhibit diverse biological activities. (2's,3's)-1,2',3',8,10'-pentahydroxy-3,5',7'-trimethoxy-2',6-dimethyl-1',3'-dihydro-[2,9'-bianthracene]-4',9,10-trione is found in Cortinarius sinapicolor. Based on a literature review very few articles have been published on (2'S,3'S)-2',3'-Dihydro-1,2',3',8,10'-pentahydroxy-3,5',7'-trimethoxy-2',6-dimethyl[2,9'-bianthracene]-4',9,10(1'H)-trione. |
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Structure | COC1=CC(OC)=C2C(O)=C3C(=O)[C@@H](O)[C@@](C)(O)CC3=C(C2=C1)C1=C(OC)C=C2C(=O)C3=CC(C)=CC(O)=C3C(=O)C2=C1O InChI=1S/C33H28O11/c1-12-6-15-22(18(34)7-12)28(36)24-16(27(15)35)10-20(44-5)26(30(24)38)21-14-8-13(42-3)9-19(43-4)23(14)29(37)25-17(21)11-33(2,41)32(40)31(25)39/h6-10,32,34,37-38,40-41H,11H2,1-5H3/t32-,33+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C33H28O11 |
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Average Mass | 600.5760 Da |
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Monoisotopic Mass | 600.16316 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(OC)=C2C(O)=C3C(=O)[C@@H](O)[C@@](C)(O)CC3=C(C2=C1)C1=C(OC)C=C2C(=O)C3=CC(C)=CC(O)=C3C(=O)C2=C1O |
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InChI Identifier | InChI=1S/C33H28O11/c1-12-6-15-22(18(34)7-12)28(36)24-16(27(15)35)10-20(44-5)26(30(24)38)21-14-8-13(42-3)9-19(43-4)23(14)29(37)25-17(21)11-33(2,41)32(40)31(25)39/h6-10,32,34,37-38,40-41H,11H2,1-5H3/t32-,33+/m1/s1 |
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InChI Key | FWOHGTUCKDNPLQ-SAIUNTKASA-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 arylnaphthalene lignans. These are lignans containing the arylnaphthalene skeleton, especially 9-(2H-1,3-benzodioxol-5-yl)-1H,3H-naphtho[2,3-c]furan-1-one or a derivative thereof. Arylnaphthalene lignans occur in nature and exhibit diverse biological activities. |
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Kingdom | Organic compounds |
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Super Class | Lignans, neolignans and related compounds |
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Class | Arylnaphthalene lignans |
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Sub Class | Not Available |
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Direct Parent | Arylnaphthalene lignans |
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Alternative Parents | |
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Substituents | - Arylnaphthalene lignan skeleton
- 9,10-anthraquinone
- Anthraquinone
- Anthracene
- 1-naphthol
- Tetralin
- Anisole
- Aryl alkyl ketone
- Aryl ketone
- Phenol ether
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Vinylogous acid
- Tertiary alcohol
- Ketone
- 1,2-diol
- Secondary alcohol
- Ether
- Polyol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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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