| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-29 00:48:31 UTC |
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| Updated at | 2022-04-29 00:48:31 UTC |
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| NP-MRD ID | NP0079754 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 7beta-Hydroxycatuabine F |
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| Description | 7Beta-Hydroxycatuabine F belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety. 7beta-Hydroxycatuabine F is found in Erythroxylon vacciniifolium and Erythroxylum vacciniifolium. Based on a literature review very few articles have been published on 7beta-Hydroxycatuabine F. |
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| Structure | COC1=CC(=CC(OC)=C1O)C(=O)O[C@@H]1C[C@H]2[C@@H](O)[C@@H](OC(=O)C3=CC=CN3C)[C@@H](C1)N2C InChI=1S/C23H28N2O8/c1-24-7-5-6-14(24)23(29)33-21-16-11-13(10-15(19(21)26)25(16)2)32-22(28)12-8-17(30-3)20(27)18(9-12)31-4/h5-9,13,15-16,19,21,26-27H,10-11H2,1-4H3/t13-,15+,16-,19-,21+/m1/s1 |
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| Synonyms | | Value | Source |
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| 7b-Hydroxycatuabine F | Generator | | 7Β-hydroxycatuabine F | Generator |
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| Chemical Formula | C23H28N2O8 |
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| Average Mass | 460.4830 Da |
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| Monoisotopic Mass | 460.18457 Da |
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| IUPAC Name | (1S,3R,5R,6S,7R)-7-hydroxy-3-(4-hydroxy-3,5-dimethoxybenzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octan-6-yl 1-methyl-1H-pyrrole-2-carboxylate |
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| Traditional Name | (1S,3R,5R,6S,7R)-7-hydroxy-3-(4-hydroxy-3,5-dimethoxybenzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octan-6-yl 1-methylpyrrole-2-carboxylate |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC(=CC(OC)=C1O)C(=O)O[C@@H]1C[C@H]2[C@@H](O)[C@@H](OC(=O)C3=CC=CN3C)[C@@H](C1)N2C |
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| InChI Identifier | InChI=1S/C23H28N2O8/c1-24-7-5-6-14(24)23(29)33-21-16-11-13(10-15(19(21)26)25(16)2)32-22(28)12-8-17(30-3)20(27)18(9-12)31-4/h5-9,13,15-16,19,21,26-27H,10-11H2,1-4H3/t13-,15+,16-,19-,21+/m1/s1 |
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| InChI Key | MDUGELVVSRAARE-LNTBJEOHSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Benzoic acids and derivatives |
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| Direct Parent | Gallic acid and derivatives |
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| Alternative Parents | |
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| Substituents | - Gallic acid or derivatives
- P-hydroxybenzoic acid alkyl ester
- P-hydroxybenzoic acid ester
- M-methoxybenzoic acid or derivatives
- M-dimethoxybenzene
- Dimethoxybenzene
- Methoxyphenol
- Benzoate ester
- Tropane alkaloid
- Phenoxy compound
- Methoxybenzene
- Pyrrole-2-carboxylic acid or derivatives
- Phenol ether
- Benzoyl
- Anisole
- Phenol
- Alkyl aryl ether
- N-alkylpyrrolidine
- Substituted pyrrole
- Piperidine
- N-methylpyrrole
- Dicarboxylic acid or derivatives
- Heteroaromatic compound
- Pyrrolidine
- Pyrrole
- Cyclic alcohol
- Tertiary aliphatic amine
- Tertiary amine
- Secondary alcohol
- Carboxylic acid ester
- Amino acid or derivatives
- 1,2-aminoalcohol
- Azacycle
- Organoheterocyclic compound
- Ether
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Amine
- Alcohol
- 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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