Record Information |
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Version | 1.0 |
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Created at | 2020-12-09 03:50:59 UTC |
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Updated at | 2021-07-15 16:56:12 UTC |
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NP-MRD ID | NP0006934 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Cyrneine C |
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Provided By | NPAtlas |
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Description | Cyrneine C is found in Sarcodon cyrneus. It was first documented in 2007 (PMID: 17320402). Based on a literature review very few articles have been published on (3aR,5aR,10aR,10bR)-3a,5a-dimethyl-3,6-dioxo-1-(propan-2-yl)-3H,3aH,4H,5H,5aH,6H,7H,10H,10aH,10bH-cyclohepta[e]indene-8-carbaldehyde. |
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Structure | [H]C(=O)C1=C([H])C([H])([H])[C@]2([H])[C@]3([H])C(=C([H])C(=O)[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C(=O)C1([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] InChI=1S/C20H26O3/c1-12(2)14-10-17(23)20(4)8-7-19(3)15(18(14)20)6-5-13(11-21)9-16(19)22/h5,10-12,15,18H,6-9H2,1-4H3/t15-,18+,19-,20+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H26O3 |
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Average Mass | 314.4250 Da |
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Monoisotopic Mass | 314.18819 Da |
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IUPAC Name | (3aR,5aR,10aR,10bR)-3a,5a-dimethyl-3,6-dioxo-1-(propan-2-yl)-3H,3aH,4H,5H,5aH,6H,7H,10H,10aH,10bH-cyclohepta[e]indene-8-carbaldehyde |
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Traditional Name | (3aR,5aR,10aR,10bR)-1-isopropyl-3a,5a-dimethyl-3,6-dioxo-4H,5H,7H,10H,10aH,10bH-cyclohepta[e]indene-8-carbaldehyde |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C1=CC(=O)[C@]2(C)CC[C@]3(C)[C@H](CC=C(CC3=O)C=O)[C@H]12 |
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InChI Identifier | InChI=1S/C20H26O3/c1-12(2)14-10-17(23)20(4)8-7-19(3)15(18(14)20)6-5-13(11-21)9-16(19)22/h5,10-12,15,18H,6-9H2,1-4H3/t15-,18+,19-,20+/m1/s1 |
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InChI Key | UVDJGUGLTDSECX-NMLACTOBSA-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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