Record Information |
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Version | 1.0 |
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Created at | 2022-09-10 16:08:06 UTC |
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Updated at | 2022-09-10 16:08:06 UTC |
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NP-MRD ID | NP0302497 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | n-(1-{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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Description | N-(1-{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 diterpenoids. These are terpene compounds formed by four isoprene units. n-(1-{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 is found in Ziziphus nummularia. N-(1-{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 is a very strong basic compound (based on its pKa). |
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Structure | CNC(CC1=CC=CC=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)N1CCC2OC3=CC=C(OC)C(=C3)C=CNC(=O)C(CC3=CC=CC=C3)NC(=O)C12 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) |
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Synonyms | Value | Source |
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N-(1-{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 | N-(1-{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-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 | N-(1-{10-benzyl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),13,15(19),16-tetraen-6-yl}-1-oxo-3-phenylpropan-2-yl)-2-(methylamino)-3-phenylpropanamide |
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Traditional Name | N-(1-{10-benzyl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),13,15(19),16-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 | CNC(CC1=CC=CC=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)N1CCC2OC3=CC=C(OC)C(=C3)C=CNC(=O)C(CC3=CC=CC=C3)NC(=O)C12 |
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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) |
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InChI Key | NGPXLVQKRYROAU-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 diterpenoids. These are terpene compounds formed by four isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Diterpenoids |
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Direct Parent | Diterpenoids |
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Alternative Parents | |
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Substituents | - Diterpenoid
- Pimarane diterpenoid
- Hydrophenanthrene
- Phenanthrene
- Tetracarboxylic acid or derivatives
- Benzoate ester
- Benzoic acid or derivatives
- Benzoyl
- Benzenoid
- Monocyclic benzene moiety
- Cyclitol or derivatives
- Tertiary alcohol
- Cyclic alcohol
- Ketone
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Alcohol
- Organic oxide
- Organic oxygen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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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