Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 16:42:21 UTC |
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Updated at | 2022-09-04 16:42:21 UTC |
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NP-MRD ID | NP0198285 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {3,5-dimethoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl (2z)-2-methylbut-2-enoate |
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Description | {3,5-dimethoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl (2z)-2-methylbut-2-enoate is found in Erechtites hieraciifolius. |
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Structure | COC1=CC(COC(=O)C(\C)=C/C)=CC(OC)=C1OCC=C(C)C InChI=1S/C19H26O5/c1-7-14(4)19(20)24-12-15-10-16(21-5)18(17(11-15)22-6)23-9-8-13(2)3/h7-8,10-11H,9,12H2,1-6H3/b14-7- |
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Synonyms | Not Available |
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Chemical Formula | C19H26O5 |
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Average Mass | 334.4120 Da |
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Monoisotopic Mass | 334.17802 Da |
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IUPAC Name | {3,5-dimethoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl (2Z)-2-methylbut-2-enoate |
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Traditional Name | {3,5-dimethoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl (2Z)-2-methylbut-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(COC(=O)C(\C)=C/C)=CC(OC)=C1OCC=C(C)C |
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InChI Identifier | InChI=1S/C19H26O5/c1-7-14(4)19(20)24-12-15-10-16(21-5)18(17(11-15)22-6)23-9-8-13(2)3/h7-8,10-11H,9,12H2,1-6H3/b14-7- |
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InChI Key | NWWWVLOLZVFKDF-AUWJEWJLSA-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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Classification | Not classified |
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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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