| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-02 14:40:43 UTC |
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| Updated at | 2022-09-02 14:40:43 UTC |
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| NP-MRD ID | NP0157323 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 6,7-dimethoxy-2-phenyl-4-[(5,6,7-trimethoxy-2-phenyl-3,4-dihydro-2h-1-benzopyran-4-yl)oxy]-3,4-dihydro-2h-1-benzopyran-5-ol |
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| Description | 6,7-Dimethoxy-2-phenyl-4-[(5,6,7-trimethoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-yl)oxy]-3,4-dihydro-2H-1-benzopyran-5-ol belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. 6,7-Dimethoxy-2-phenyl-4-[(5,6,7-trimethoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-yl)oxy]-3,4-dihydro-2H-1-benzopyran-5-ol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | COC1=CC2=C(C(CC(O2)C2=CC=CC=C2)OC2CC(OC3=CC(OC)=C(OC)C(OC)=C23)C2=CC=CC=C2)C(O)=C1OC InChI=1S/C35H36O9/c1-37-28-18-25-30(32(36)33(28)39-3)24(16-22(42-25)20-12-8-6-9-13-20)44-26-17-23(21-14-10-7-11-15-21)43-27-19-29(38-2)34(40-4)35(41-5)31(26)27/h6-15,18-19,22-24,26,36H,16-17H2,1-5H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C35H36O9 |
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| Average Mass | 600.6640 Da |
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| Monoisotopic Mass | 600.23593 Da |
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| IUPAC Name | 6,7-dimethoxy-2-phenyl-4-[(5,6,7-trimethoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-yl)oxy]-3,4-dihydro-2H-1-benzopyran-5-ol |
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| Traditional Name | 6,7-dimethoxy-2-phenyl-4-[(5,6,7-trimethoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-yl)oxy]-3,4-dihydro-2H-1-benzopyran-5-ol |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC2=C(C(CC(O2)C2=CC=CC=C2)OC2CC(OC3=CC(OC)=C(OC)C(OC)=C23)C2=CC=CC=C2)C(O)=C1OC |
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| InChI Identifier | InChI=1S/C35H36O9/c1-37-28-18-25-30(32(36)33(28)39-3)24(16-22(42-25)20-12-8-6-9-13-20)44-26-17-23(21-14-10-7-11-15-21)43-27-19-29(38-2)34(40-4)35(41-5)31(26)27/h6-15,18-19,22-24,26,36H,16-17H2,1-5H3 |
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| InChI Key | DIBGCTMRCXOBNM-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 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Flavonoids |
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| Sub Class | O-methylated flavonoids |
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| Direct Parent | 7-O-methylated flavonoids |
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| Alternative Parents | |
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| Substituents | - 5-methoxyflavonoid-skeleton
- 6-methoxyflavonoid-skeleton
- 7-methoxyflavonoid-skeleton
- 5-hydroxyflavonoid
- Hydroxyflavonoid
- Flavan
- 1-benzopyran
- Chromane
- Benzopyran
- Phenol ether
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Organoheterocyclic compound
- Oxacycle
- Ether
- Dialkyl ether
- Hydrocarbon derivative
- Organooxygen compound
- 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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