| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-07 23:38:43 UTC |
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| Updated at | 2022-09-07 23:38:43 UTC |
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| NP-MRD ID | NP0258270 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 2-{1,3-dioxo-6h,7h,8h,9h-naphtho[2,3-f]isoindol-2-yl}cyclohexyl 12-methyltetradecanoate |
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| Description | 2-{1,3-Dioxo-1H,2H,3H,6H,7H,8H,9H-naphtho[2,3-f]isoindol-2-yl}cyclohexyl 12-methyltetradecanoate belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides. Based on a literature review very few articles have been published on 2-{1,3-dioxo-1H,2H,3H,6H,7H,8H,9H-naphtho[2,3-f]isoindol-2-yl}cyclohexyl 12-methyltetradecanoate. |
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| Structure | CCC(C)CCCCCCCCCCC(=O)OC1CCCCC1N1C(=O)C2=C(C=C3C=C4CCCCC4=CC3=C2)C1=O InChI=1S/C37H51NO4/c1-3-26(2)16-10-8-6-4-5-7-9-11-21-35(39)42-34-20-15-14-19-33(34)38-36(40)31-24-29-22-27-17-12-13-18-28(27)23-30(29)25-32(31)37(38)41/h22-26,33-34H,3-21H2,1-2H3 |
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| Synonyms | | Value | Source |
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| 2-{1,3-dioxo-1H,2H,3H,6H,7H,8H,9H-naphtho[2,3-F]isoindol-2-yl}cyclohexyl 12-methyltetradecanoic acid | Generator |
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| Chemical Formula | C37H51NO4 |
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| Average Mass | 573.8180 Da |
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| Monoisotopic Mass | 573.38181 Da |
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| IUPAC Name | 2-{1,3-dioxo-1H,2H,3H,6H,7H,8H,9H-naphtho[2,3-f]isoindol-2-yl}cyclohexyl 12-methyltetradecanoate |
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| Traditional Name | 2-{1,3-dioxo-6H,7H,8H,9H-naphtho[2,3-f]isoindol-2-yl}cyclohexyl 12-methyltetradecanoate |
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| CAS Registry Number | Not Available |
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| SMILES | CCC(C)CCCCCCCCCCC(=O)OC1CCCCC1N1C(=O)C2=C(C=C3C=C4CCCCC4=CC3=C2)C1=O |
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| InChI Identifier | InChI=1S/C37H51NO4/c1-3-26(2)16-10-8-6-4-5-7-9-11-21-35(39)42-34-20-15-14-19-33(34)38-36(40)31-24-29-22-27-17-12-13-18-28(27)23-30(29)25-32(31)37(38)41/h22-26,33-34H,3-21H2,1-2H3 |
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| InChI Key | ODVPBRJZLRRWHT-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 phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides. |
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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 | Phthalimides |
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| Alternative Parents | |
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| Substituents | - Phthalimide
- Tetralin
- Naphthalene
- Isoindole
- Fatty acid ester
- Fatty acyl
- Benzenoid
- Carboxylic acid imide, n-substituted
- Carboxylic acid imide
- Carboxylic acid ester
- Carboxylic acid derivative
- Azacycle
- Monocarboxylic acid or derivatives
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen 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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