Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 15:31:14 UTC |
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Updated at | 2022-04-28 15:31:14 UTC |
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NP-MRD ID | NP0070238 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | N-Desmethyljubanine B |
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Description | (2R)-N-[(2S)-1-[(3R,7S,10R,13E)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]Nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(methylamino)-3-phenylpropanimidic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. N-Desmethyljubanine B is found in Zizyphus nummularia . Based on a literature review very few articles have been published on (2R)-N-[(2S)-1-[(3R,7S,10R,13E)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]Nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(methylamino)-3-phenylpropanimidic acid. |
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Structure | CN[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N1CC[C@H]2OC3=CC(\C=C\NC(=O)[C@@H](CC4=CC=CC=C4)NC(=O)[C@@H]12)=C(OC)C=C3 InChI=1S/C42H45N5O6/c1-43-33(24-28-12-6-3-7-13-28)40(49)46-35(26-30-16-10-5-11-17-30)42(51)47-23-21-37-38(47)41(50)45-34(25-29-14-8-4-9-15-29)39(48)44-22-20-31-27-32(53-37)18-19-36(31)52-2/h3-20,22,27,33-35,37-38,43H,21,23-26H2,1-2H3,(H,44,48)(H,45,50)(H,46,49)/b22-20+/t33-,34-,35+,37-,38+/m1/s1 |
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Synonyms | Value | Source |
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(2R)-N-[(2S)-1-[(3R,7S,10R,13E)-10-Benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0,]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(methylamino)-3-phenylpropanimidate | Generator |
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Chemical Formula | C42H45N5O6 |
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Average Mass | 715.8510 Da |
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Monoisotopic Mass | 715.33698 Da |
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IUPAC Name | (2R)-N-[(2S)-1-[(3R,7S,10R,13E)-10-benzyl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.0^{3,7}]nonadeca-1(19),13,15,17-tetraen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(methylamino)-3-phenylpropanamide |
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Traditional Name | (2R)-N-[(2S)-1-[(3R,7S,10R,13E)-10-benzyl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.0^{3,7}]nonadeca-1(19),13,15,17-tetraen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(methylamino)-3-phenylpropanamide |
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CAS Registry Number | Not Available |
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SMILES | CN[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N1CC[C@H]2OC3=CC(\C=C\NC(=O)[C@@H](CC4=CC=CC=C4)NC(=O)[C@@H]12)=C(OC)C=C3 |
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InChI Identifier | InChI=1S/C42H45N5O6/c1-43-33(24-28-12-6-3-7-13-28)40(49)46-35(26-30-16-10-5-11-17-30)42(51)47-23-21-37-38(47)41(50)45-34(25-29-14-8-4-9-15-29)39(48)44-22-20-31-27-32(53-37)18-19-36(31)52-2/h3-20,22,27,33-35,37-38,43H,21,23-26H2,1-2H3,(H,44,48)(H,45,50)(H,46,49)/b22-20+/t33-,34-,35+,37-,38+/m1/s1 |
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InChI Key | NGPXLVQKRYROAU-MIYHJMOZSA-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 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
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid amide
- Amphetamine or derivatives
- Alpha-amino acid or derivatives
- N-acylpyrrolidine
- Anisole
- Aralkylamine
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Cyclic carboximidic acid
- Tertiary carboxylic acid amide
- Pyrrolidine
- Carboxamide group
- Amino acid or derivatives
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Secondary amine
- Ether
- Secondary aliphatic amine
- Carboximidic acid derivative
- Carboximidic acid
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Amine
- 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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