| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-06 01:39:57 UTC |
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| Updated at | 2021-07-15 17:23:37 UTC |
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| NP-MRD ID | NP0016766 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (±)-childinin C |
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| Provided By | NPAtlas |
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| Description | 3-(2,3-Dimethoxy-5-methylphenyl)-5-hydroxy-7-methoxy-2-(3-methylbutyl)-2,3-dihydro-1H-isoindol-1-one belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. (±)-childinin C is found in Daldinia childiae. Based on a literature review very few articles have been published on 3-(2,3-dimethoxy-5-methylphenyl)-5-hydroxy-7-methoxy-2-(3-methylbutyl)-2,3-dihydro-1H-isoindol-1-one. |
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| Structure | [H]OC1=C([H])C(OC([H])([H])[H])=C2C(=O)N(C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C2=C1[H])C1=C(OC([H])([H])[H])C(OC([H])([H])[H])=C([H])C(=C1[H])C([H])([H])[H] InChI=1S/C23H29NO5/c1-13(2)7-8-24-21(17-9-14(3)10-19(28-5)22(17)29-6)16-11-15(25)12-18(27-4)20(16)23(24)26/h9-13,21,25H,7-8H2,1-6H3/t21-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C23H29NO5 |
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| Average Mass | 399.4870 Da |
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| Monoisotopic Mass | 399.20457 Da |
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| IUPAC Name | (3S)-3-(2,3-dimethoxy-5-methylphenyl)-5-hydroxy-7-methoxy-2-(3-methylbutyl)-2,3-dihydro-1H-isoindol-1-one |
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| Traditional Name | (3S)-3-(2,3-dimethoxy-5-methylphenyl)-5-hydroxy-7-methoxy-2-(3-methylbutyl)-3H-isoindol-1-one |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=C2C(=O)N(CCC(C)C)C(C2=CC(O)=C1)C1=CC(C)=CC(OC)=C1OC |
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| InChI Identifier | InChI=1S/C23H29NO5/c1-13(2)7-8-24-21(17-9-14(3)10-19(28-5)22(17)29-6)16-11-15(25)12-18(27-4)20(16)23(24)26/h9-13,21,25H,7-8H2,1-6H3 |
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| InChI Key | JIUDAJHGOQAJBK-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, 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 isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Isoindoles and derivatives |
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| Sub Class | Isoindolines |
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| Direct Parent | Isoindolones |
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| Alternative Parents | |
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| Substituents | - O-dimethoxybenzene
- Dimethoxybenzene
- Isoindolone
- Isoindole
- Phenoxy compound
- Methoxybenzene
- Phenol ether
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Toluene
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Tertiary carboxylic acid amide
- Lactam
- Carboxamide group
- Azacycle
- Ether
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen 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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