Record Information |
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Version | 1.0 |
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Created at | 2020-12-09 04:22:02 UTC |
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Updated at | 2021-07-15 16:57:46 UTC |
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NP-MRD ID | NP0007503 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | ( Z)-6-benzylidene-3-hydroxymethyl-1,4-dimethyl-3-methylsulfanylpiperazine-2,5-dione |
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Provided By | NPAtlas |
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Description | ( Z)-6-benzylidene-3-hydroxymethyl-1,4-dimethyl-3-methylsulfanylpiperazine-2,5-dione is found in Unknown sp. strain CRIF2. It was first documented in 2008 (PMID: 18203053). Based on a literature review very few articles have been published on ( z)-6-benzylidene-3-hydroxymethyl-1,4-dimethyl-3-methylsulfanylpiperazine-2,5-dione. |
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Structure | [H]OC([H])([H])[C@]1(SC([H])([H])[H])N(C(=O)\C(=C(/[H])C2=C([H])C([H])=C([H])C([H])=C2[H])N(C1=O)C([H])([H])[H])C([H])([H])[H] InChI=1S/C15H18N2O3S/c1-16-12(9-11-7-5-4-6-8-11)13(19)17(2)15(10-18,21-3)14(16)20/h4-9,18H,10H2,1-3H3/b12-9-/t15-/m1/s1 |
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Synonyms | Value | Source |
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( Z)-6-Benzylidene-3-hydroxymethyl-1,4-dimethyl-3-methylsulphanylpiperazine-2,5-dione | Generator | (3R,6Z)-3-(Hydroxymethyl)-1,4-dimethyl-3-(methylsulphanyl)-6-(phenylmethylidene)piperazine-2,5-dione | Generator |
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Chemical Formula | C15H18N2O3S |
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Average Mass | 306.3800 Da |
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Monoisotopic Mass | 306.10381 Da |
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IUPAC Name | (3R,6Z)-3-(hydroxymethyl)-1,4-dimethyl-3-(methylsulfanyl)-6-(phenylmethylidene)piperazine-2,5-dione |
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Traditional Name | (3R,6Z)-3-(hydroxymethyl)-1,4-dimethyl-3-(methylsulfanyl)-6-(phenylmethylidene)piperazine-2,5-dione |
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CAS Registry Number | Not Available |
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SMILES | CS[C@@]1(CO)N(C)C(=O)\C(=C\C2=CC=CC=C2)N(C)C1=O |
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InChI Identifier | InChI=1S/C15H18N2O3S/c1-16-12(9-11-7-5-4-6-8-11)13(19)17(2)15(10-18,21-3)14(16)20/h4-9,18H,10H2,1-3H3/b12-9-/t15-/m1/s1 |
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InChI Key | HKUWFXOAQGVJHR-HMVFGEFZSA-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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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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