Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 21:47:48 UTC |
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Updated at | 2022-09-09 21:47:48 UTC |
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NP-MRD ID | NP0290907 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | n-{3-[(3-{[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl](hydroxy)amino}propyl)(hydroxy)amino]propyl}-2-(4-hydroxy-1h-indol-2-yl)ethanimidic acid |
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Description | N-{3-[(3-{[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl](hydroxy)amino}propyl)(hydroxy)amino]propyl}-2-(4-hydroxy-1H-indol-2-yl)ethanimidic acid belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group. n-{3-[(3-{[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl](hydroxy)amino}propyl)(hydroxy)amino]propyl}-2-(4-hydroxy-1h-indol-2-yl)ethanimidic acid is found in Agelenopsis aperta. N-{3-[(3-{[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl](hydroxy)amino}propyl)(hydroxy)amino]propyl}-2-(4-hydroxy-1H-indol-2-yl)ethanimidic acid is a very strong basic compound (based on its pKa). |
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Structure | NCCCNCCCCNCCCN(O)CCCN(O)CCCNC(=O)CC1=CC2=C(O)C=CC=C2N1 InChI=1S/C26H47N7O4/c27-10-4-13-28-11-1-2-12-29-14-5-16-32(36)18-7-19-33(37)17-6-15-30-26(35)21-22-20-23-24(31-22)8-3-9-25(23)34/h3,8-9,20,28-29,31,34,36-37H,1-2,4-7,10-19,21,27H2,(H,30,35) |
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Synonyms | Value | Source |
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N-{3-[(3-{[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl](hydroxy)amino}propyl)(hydroxy)amino]propyl}-2-(4-hydroxy-1H-indol-2-yl)ethanimidate | Generator |
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Chemical Formula | C26H47N7O4 |
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Average Mass | 521.7070 Da |
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Monoisotopic Mass | 521.36895 Da |
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IUPAC Name | N-{3-[(3-{[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl](hydroxy)amino}propyl)(hydroxy)amino]propyl}-2-(4-hydroxy-1H-indol-2-yl)acetamide |
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Traditional Name | N-{3-[(3-{[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl](hydroxy)amino}propyl)(hydroxy)amino]propyl}-2-(4-hydroxy-1H-indol-2-yl)acetamide |
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CAS Registry Number | Not Available |
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SMILES | NCCCNCCCCNCCCN(O)CCCN(O)CCCNC(=O)CC1=CC2=C(O)C=CC=C2N1 |
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InChI Identifier | InChI=1S/C26H47N7O4/c27-10-4-13-28-11-1-2-12-29-14-5-16-32(36)18-7-19-33(37)17-6-15-30-26(35)21-22-20-23-24(31-22)8-3-9-25(23)34/h3,8-9,20,28-29,31,34,36-37H,1-2,4-7,10-19,21,27H2,(H,30,35) |
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InChI Key | VSSQZRUFTURZOE-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 hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Indoles and derivatives |
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Sub Class | Hydroxyindoles |
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Direct Parent | Hydroxyindoles |
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Alternative Parents | |
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Substituents | - Hydroxyindole
- Indole
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Substituted pyrrole
- Heteroaromatic compound
- Pyrrole
- Carboximidic acid
- Carboximidic acid derivative
- Secondary aliphatic amine
- Azacycle
- N-organohydroxylamine
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Secondary amine
- Amine
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Hydrocarbon derivative
- 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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