Record Information |
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Version | 1.0 |
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Created at | 2023-02-18 00:05:39 UTC |
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Updated at | 2024-04-19 09:41:47 UTC |
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NP-MRD ID | NP0331518 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Crotokilwaepoxide A |
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Description | Not Available |
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Structure | [H][C@]12CC[C@]3(CO3)[C@]3([H])[C@@]([H])(C1=C(C)C(=O)O2)[C@]1(C)O[C@@H]1[C@@]12C[C@@H](C)C(=O)[C@@]31O2 InChI=1S/C20H22O6/c1-8-6-19-16-17(3,25-16)12-11-9(2)15(22)24-10(11)4-5-18(7-23-18)13(12)20(19,26-19)14(8)21/h8,10,12-13,16H,4-7H2,1-3H3/t8-,10+,12-,13+,16+,17+,18+,19+,20+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H22O6 |
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Average Mass | 358.3900 Da |
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Monoisotopic Mass | 358.14164 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | [H][C@]12CC[C@]3(CO3)[C@]3([H])[C@@]([H])(C1=C(C)C(=O)O2)[C@]1(C)O[C@@H]1[C@@]12C[C@@H](C)C(=O)[C@@]31O2 |
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InChI Identifier | InChI=1S/C20H22O6/c1-8-6-19-16-17(3,25-16)12-11-9(2)15(22)24-10(11)4-5-18(7-23-18)13(12)20(19,26-19)14(8)21/h8,10,12-13,16H,4-7H2,1-3H3/t8-,10+,12-,13+,16+,17+,18+,19+,20+/m1/s1 |
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InChI Key | UZNIZAFDPCUDEC-FCSDCTJDSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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TOCSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | mate.erdelyi@kemi.uu.se | Not Available | Not Available | 2023-02-18 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | mate.erdelyi@kemi.uu.se | Not Available | Not Available | 2023-02-18 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | mate.erdelyi@kemi.uu.se | Not Available | Not Available | 2023-02-18 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | mate.erdelyi@kemi.uu.se | Not Available | Not Available | 2023-02-18 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | mate.erdelyi@kemi.uu.se | Not Available | Not Available | 2023-02-18 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 126 MHz, CDCl3, experimental) | mate.erdelyi@kemi.uu.se | Not Available | Not Available | 2023-02-18 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | mate.erdelyi@kemi.uu.se | Not Available | Not Available | 2023-02-18 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500.16 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 125.78 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | 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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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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