Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 21:48:51 UTC |
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Updated at | 2022-09-11 21:48:51 UTC |
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NP-MRD ID | NP0320261 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s)-1-[(3s,7s,10s,13z)-10-[(2r)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-2-(dimethylamino)-4-methylpentan-1-one |
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Description | (2S)-1-[(3S,7S,10S,13Z)-10-[(2R)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]Nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-2-(dimethylamino)-4-methylpentan-1-one belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. (2s)-1-[(3s,7s,10s,13z)-10-[(2r)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-2-(dimethylamino)-4-methylpentan-1-one is found in Paliurus ramosissimus. Based on a literature review very few articles have been published on (2S)-1-[(3S,7S,10S,13Z)-10-[(2R)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]Nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-2-(dimethylamino)-4-methylpentan-1-one. |
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Structure | CC[C@@H](C)[C@@H]1N=C(O)[C@@H]2[C@H](CCN2C(=O)[C@H](CC(C)C)N(C)C)OC2=CC=C(C=C2)\C=C/N=C1O InChI=1S/C27H40N4O4/c1-7-18(4)23-25(32)28-14-12-19-8-10-20(11-9-19)35-22-13-15-31(24(22)26(33)29-23)27(34)21(30(5)6)16-17(2)3/h8-12,14,17-18,21-24H,7,13,15-16H2,1-6H3,(H,28,32)(H,29,33)/b14-12-/t18-,21+,22+,23+,24+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C27H40N4O4 |
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Average Mass | 484.6410 Da |
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Monoisotopic Mass | 484.30496 Da |
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IUPAC Name | (2S)-1-[(3S,7S,10S,13Z)-10-[(2R)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0^{3,7}]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-2-(dimethylamino)-4-methylpentan-1-one |
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Traditional Name | (2S)-1-[(3S,7S,10S,13Z)-10-[(2R)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0^{3,7}]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-2-(dimethylamino)-4-methylpentan-1-one |
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CAS Registry Number | Not Available |
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SMILES | CC[C@@H](C)[C@@H]1N=C(O)[C@@H]2[C@H](CCN2C(=O)[C@H](CC(C)C)N(C)C)OC2=CC=C(C=C2)\C=C/N=C1O |
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InChI Identifier | InChI=1S/C27H40N4O4/c1-7-18(4)23-25(32)28-14-12-19-8-10-20(11-9-19)35-22-13-15-31(24(22)26(33)29-23)27(34)21(30(5)6)16-17(2)3/h8-12,14,17-18,21-24H,7,13,15-16H2,1-6H3,(H,28,32)(H,29,33)/b14-12-/t18-,21+,22+,23+,24+/m1/s1 |
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InChI Key | OQVPDRWFFWWCTP-SDUXNLNQSA-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 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 | - Cyclic alpha peptide
- Leucine or derivatives
- Alpha-amino acid or derivatives
- N-acylpyrrolidine
- Alkyl aryl ether
- Benzenoid
- Pyrrolidine
- Tertiary carboxylic acid amide
- Cyclic carboximidic acid
- Tertiary aliphatic amine
- Tertiary amine
- Amino acid or derivatives
- Carboxamide group
- Oxacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Azacycle
- Organoheterocyclic compound
- Ether
- Amine
- Organic oxide
- Organonitrogen compound
- Organopnictogen compound
- Organooxygen compound
- Carbonyl group
- Organic nitrogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- 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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