Record Information |
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Version | 1.0 |
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Created at | 2022-06-29 17:36:28 UTC |
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Updated at | 2022-06-29 17:36:28 UTC |
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NP-MRD ID | NP0138588 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Rivulobirin B |
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Description | Rivulobirin B belongs to the class of organic compounds known as 5-methoxypsoralens. These are psoralens containing a methoxy group attached at the C5 position of the psoralen group. Rivulobirin B is found in Heracleum rapula and Pleurospermum rivulorum. Rivulobirin B is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=C2C=COC2=C(OC2=C3C=COC3=C(O)C3=C2C=CC(=O)O3)C2=C1C=CC(=O)O2 InChI=1S/C23H12O9/c1-27-17-10-2-4-15(25)31-22(10)23(21-12(17)6-9-29-21)32-18-11-3-5-14(24)30-20(11)16(26)19-13(18)7-8-28-19/h2-9,26H,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C23H12O9 |
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Average Mass | 432.3400 Da |
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Monoisotopic Mass | 432.04813 Da |
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IUPAC Name | 9-hydroxy-4-({4-methoxy-7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)-7H-furo[3,2-g]chromen-7-one |
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Traditional Name | 9-hydroxy-4-({4-methoxy-7-oxofuro[3,2-g]chromen-9-yl}oxy)furo[3,2-g]chromen-7-one |
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CAS Registry Number | 194145-29-4 |
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SMILES | COC1=C2C=COC2=C(OC2=C3C=COC3=C(O)C3=C2C=CC(=O)O3)C2=C1C=CC(=O)O2 |
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InChI Identifier | InChI=1S/C23H12O9/c1-27-17-10-2-4-15(25)31-22(10)23(21-12(17)6-9-29-21)32-18-11-3-5-14(24)30-20(11)16(26)19-13(18)7-8-28-19/h2-9,26H,1H3 |
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InChI Key | QYUOMKFQMCEXAF-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 5-methoxypsoralens. These are psoralens containing a methoxy group attached at the C5 position of the psoralen group. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Coumarins and derivatives |
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Sub Class | Furanocoumarins |
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Direct Parent | 5-methoxypsoralens |
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Alternative Parents | |
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Substituents | - 5-methoxypsoralen
- 8-hydroxypsoralen
- Diaryl ether
- Benzopyran
- 1-benzopyran
- Benzofuran
- Anisole
- Phenol ether
- Pyranone
- Phenol
- Alkyl aryl ether
- Pyran
- Benzenoid
- Furan
- Heteroaromatic compound
- Lactone
- Ether
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Organooxygen compound
- Hydrocarbon derivative
- 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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