Record Information |
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Version | 1.0 |
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Created at | 2022-09-10 20:26:57 UTC |
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Updated at | 2022-09-10 20:26:57 UTC |
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NP-MRD ID | NP0304981 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2e)-3-(3,4-dimethoxyphenyl)-1-[(2s)-4-hydroxy-2-phenyl-1,5,9,14-tetraazabicyclo[12.3.1]octadec-4-en-9-yl]prop-2-en-1-one |
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Description | (S)-(+)-Verbametrine belongs to the class of organic compounds known as cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid. Based on a literature review very few articles have been published on (S)-(+)-Verbametrine. |
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Structure | COC1=CC=C(\C=C\C(=O)N2CCCCN3CCCN(C3)[C@@H](CC(O)=NCCC2)C2=CC=CC=C2)C=C1OC InChI=1S/C31H42N4O4/c1-38-28-14-12-25(22-29(28)39-2)13-15-31(37)34-19-7-6-17-33-18-9-21-35(24-33)27(26-10-4-3-5-11-26)23-30(36)32-16-8-20-34/h3-5,10-15,22,27H,6-9,16-21,23-24H2,1-2H3,(H,32,36)/b15-13+/t27-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C31H42N4O4 |
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Average Mass | 534.7010 Da |
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Monoisotopic Mass | 534.32061 Da |
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IUPAC Name | (2E)-3-(3,4-dimethoxyphenyl)-1-[(2S)-4-hydroxy-2-phenyl-1,5,9,14-tetraazabicyclo[12.3.1]octadec-4-en-9-yl]prop-2-en-1-one |
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Traditional Name | (2E)-3-(3,4-dimethoxyphenyl)-1-[(2S)-4-hydroxy-2-phenyl-1,5,9,14-tetraazabicyclo[12.3.1]octadec-4-en-9-yl]prop-2-en-1-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(\C=C\C(=O)N2CCCCN3CCCN(C3)[C@@H](CC(O)=NCCC2)C2=CC=CC=C2)C=C1OC |
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InChI Identifier | InChI=1S/C31H42N4O4/c1-38-28-14-12-25(22-29(28)39-2)13-15-31(37)34-19-7-6-17-33-18-9-21-35(24-33)27(26-10-4-3-5-11-26)23-30(36)32-16-8-20-34/h3-5,10-15,22,27H,6-9,16-21,23-24H2,1-2H3,(H,32,36)/b15-13+/t27-/m0/s1 |
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InChI Key | UBEKCPBSVGSVMP-RFYAYMHSSA-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Cinnamic acids and derivatives |
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Sub Class | Not Available |
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Direct Parent | Cinnamic acids and derivatives |
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Alternative Parents | |
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Substituents | - Cinnamic acid or derivatives
- O-dimethoxybenzene
- Dimethoxybenzene
- Phenoxy compound
- Anisole
- Phenol ether
- Methoxybenzene
- Styrene
- Alkyl aryl ether
- Monocyclic benzene moiety
- 1,3-diazinane
- Benzenoid
- Tertiary carboxylic acid amide
- Cyclic carboximidic acid
- Carboxamide group
- Aminal
- Organic 1,3-dipolar compound
- Organoheterocyclic compound
- Azacycle
- Propargyl-type 1,3-dipolar organic compound
- Ether
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxide
- Hydrocarbon derivative
- Organonitrogen compound
- Carbonyl group
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen 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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