Record Information |
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Version | 1.0 |
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Created at | 2024-02-13 20:21:12 UTC |
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Updated at | 2024-04-19 10:09:51 UTC |
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NP-MRD ID | NP0332504 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | jugione A |
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Description | Not Available |
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Structure | COC(=O)[C@@]12OC3=C(C(O)=CC4=C3[C@@H]3C(C)=C[C@@]5(C4)[C@@H](OC(=O)\C=C\C=C\C=C\C)C4=CC=CC(O)=C4C(=O)C5=C3O)C(=O)C1=C(O)[C@@H](O)C[C@@H]2O InChI=1S/C39H34O13/c1-4-5-6-7-8-12-24(44)51-36-19-10-9-11-20(40)27(19)33(47)29-32(46)25-17(2)15-38(29,36)16-18-13-21(41)28-34(48)30-31(45)22(42)14-23(43)39(30,37(49)50-3)52-35(28)26(18)25/h4-13,15,22-23,25,36,40-43,45-46H,14,16H2,1-3H3/b5-4+,7-6+,12-8+/t22-,23-,25-,36-,38-,39-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C39H34O13 |
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Average Mass | 710.6880 Da |
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Monoisotopic Mass | 710.19994 Da |
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IUPAC Name | methyl (1R,10S,12S,13R,17S,27S)-5,9,10,12,18,22-hexahydroxy-29-methyl-27-[(2E,4E,6E)-octa-2,4,6-trienoyloxy]-7,20-dioxo-14-oxaheptacyclo[15.10.2.0^{1,19}.0^{3,16}.0^{6,15}.0^{8,13}.0^{21,26}]nonacosa-3(16),4,6(15),8,18,21,23,25,28-nonaene-13-carboxylate |
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Traditional Name | methyl (1R,10S,12S,13R,17S,27S)-5,9,10,12,18,22-hexahydroxy-29-methyl-27-[(2E,4E,6E)-octa-2,4,6-trienoyloxy]-7,20-dioxo-14-oxaheptacyclo[15.10.2.0^{1,19}.0^{3,16}.0^{6,15}.0^{8,13}.0^{21,26}]nonacosa-3(16),4,6(15),8,18,21,23,25,28-nonaene-13-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)[C@@]12OC3=C(C(O)=CC4=C3[C@@H]3C(C)=C[C@@]5(C4)[C@@H](OC(=O)\C=C\C=C\C=C\C)C4=CC=CC(O)=C4C(=O)C5=C3O)C(=O)C1=C(O)[C@@H](O)C[C@@H]2O |
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InChI Identifier | InChI=1S/C39H34O13/c1-4-5-6-7-8-12-24(44)51-36-19-10-9-11-20(40)27(19)33(47)29-32(46)25-17(2)15-38(29,36)16-18-13-21(41)28-34(48)30-31(45)22(42)14-23(43)39(30,37(49)50-3)52-35(28)26(18)25/h4-13,15,22-23,25,36,40-43,45-46H,14,16H2,1-3H3/b5-4+,7-6+,12-8+/t22-,23-,25-,36-,38-,39-/m0/s1 |
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InChI Key | YWSIQCAIVJOMSG-MAOQVQEYSA-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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ROESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | t.sritharan@uq.edu.au | Not Available | Not Available | 2024-02-13 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | t.sritharan@uq.edu.au | Not Available | Not Available | 2024-02-13 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | t.sritharan@uq.edu.au | Not Available | Not Available | 2024-02-13 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | t.sritharan@uq.edu.au | Not Available | Not Available | 2024-02-13 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 151 MHz, CDCl3, experimental) | t.sritharan@uq.edu.au | Not Available | Not Available | 2024-02-13 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | t.sritharan@uq.edu.au | Not Available | Not Available | 2024-02-13 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 150.90532504 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600.08360048 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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