Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 11:40:15 UTC |
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Updated at | 2022-09-07 11:40:15 UTC |
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NP-MRD ID | NP0249181 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {[(5z)-3'-bromo-4-methoxy-1'h-[2,2'-bipyrrol]-5-ylidene]methyl}(ethyl)amine |
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Description | {[(5z)-3'-bromo-4-methoxy-1'h-[2,2'-bipyrrol]-5-ylidene]methyl}(ethyl)amine is found in Virididentula dentata. |
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Structure | CCN\C=C1/N=C(C=C1OC)C1=C(Br)C=CN1 InChI=1S/C12H14BrN3O/c1-3-14-7-10-11(17-2)6-9(16-10)12-8(13)4-5-15-12/h4-7,14-15H,3H2,1-2H3/b10-7- |
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Synonyms | Not Available |
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Chemical Formula | C12H14BrN3O |
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Average Mass | 296.1680 Da |
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Monoisotopic Mass | 295.03202 Da |
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IUPAC Name | {[(5Z)-3'-bromo-4-methoxy-1'H,5H-[2,2'-bipyrrole]-5-ylidene]methyl}(ethyl)amine |
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Traditional Name | {[(5Z)-3'-bromo-4-methoxy-1'H-[2,2'-bipyrrole]-5-ylidene]methyl}(ethyl)amine |
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CAS Registry Number | Not Available |
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SMILES | CCN\C=C1/N=C(C=C1OC)C1=C(Br)C=CN1 |
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InChI Identifier | InChI=1S/C12H14BrN3O/c1-3-14-7-10-11(17-2)6-9(16-10)12-8(13)4-5-15-12/h4-7,14-15H,3H2,1-2H3/b10-7- |
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InChI Key | XKWPDTZEKXMRTF-YFHOEESVSA-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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