Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 14:40:14 UTC |
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Updated at | 2022-09-04 14:40:15 UTC |
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NP-MRD ID | NP0196562 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {[8,11-dihydroxy-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,15,18-pentaen-6-yl]methylidyne}oxidanium |
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Description | {[10-(Butan-2-yl)-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]Nonadeca-1(17),8,11,15,18-pentaen-6-yl]methylidyne}oxidanium belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Based on a literature review very few articles have been published on {[10-(butan-2-yl)-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]Nonadeca-1(17),8,11,15,18-pentaen-6-yl]methylidyne}oxidanium. |
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Structure | CCC(C)C1N=C(O)C2C(CCN2C#[O+])OC2=CC=C(CCN=C1O)C=C2 InChI=1S/C20H25N3O4/c1-3-13(2)17-19(25)21-10-8-14-4-6-15(7-5-14)27-16-9-11-23(12-24)18(16)20(26)22-17/h4-7,13,16-18H,3,8-11H2,1-2H3,(H-,21,22,25,26)/p+1 |
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Synonyms | Not Available |
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Chemical Formula | C20H26N3O4 |
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Average Mass | 372.4440 Da |
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Monoisotopic Mass | 372.19178 Da |
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IUPAC Name | {[10-(butan-2-yl)-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0^{3,7}]nonadeca-1(17),8,11,15,18-pentaen-6-yl]methylidyne}oxidanium |
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Traditional Name | {[8,11-dihydroxy-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.2.2.0^{3,7}]nonadeca-1(17),8,11,15,18-pentaen-6-yl]methylidyne}oxidanium |
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CAS Registry Number | Not Available |
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SMILES | CCC(C)C1N=C(O)C2C(CCN2C#[O+])OC2=CC=C(CCN=C1O)C=C2 |
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InChI Identifier | InChI=1S/C20H25N3O4/c1-3-13(2)17-19(25)21-10-8-14-4-6-15(7-5-14)27-16-9-11-23(12-24)18(16)20(26)22-17/h4-7,13,16-18H,3,8-11H2,1-2H3,(H-,21,22,25,26)/p+1 |
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InChI Key | GACFEVHXTFYRKG-UHFFFAOYSA-O |
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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 cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Cyclic peptides |
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Alternative Parents | |
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Substituents | - Alpha-dipeptide
- Cyclic alpha peptide
- Macrolactam
- Alpha-amino acid or derivatives
- Alkyl aryl ether
- Benzenoid
- Pyrrolidine
- Carboxamide group
- Lactam
- Secondary carboxylic acid amide
- Ether
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Organonitrogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Organic oxide
- Organopnictogen compound
- Organooxygen compound
- Carbonyl group
- Organic cation
- 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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