Record Information |
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Version | 1.0 |
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Created at | 2024-02-13 20:14:19 UTC |
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Updated at | 2024-04-19 10:09:47 UTC |
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NP-MRD ID | NP0332502 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | jugione C |
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Description | Not Available |
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Structure | COC(=O)[C@@]1(CC(=O)C2=C(O1)C1=C(C[C@@]34C=C(C)[C@@H]1C(O)=C3C(=O)C1=C(O)C=CC=C1[C@@H]4OC(=O)\C=C\C=C\C=C\C)C=C2O)[C@@H](O)C[C@H](O)C(O)=O InChI=1S/C39H36O14/c1-4-5-6-7-8-12-26(45)52-35-20-10-9-11-21(40)29(20)33(47)31-32(46)27-18(2)15-38(31,35)16-19-13-22(41)30-24(43)17-39(37(50)51-3,53-34(30)28(19)27)25(44)14-23(42)36(48)49/h4-13,15,23,25,27,35,40-42,44,46H,14,16-17H2,1-3H3,(H,48,49)/b5-4+,7-6+,12-8+/t23-,25-,27-,35-,38-,39+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C39H36O14 |
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Average Mass | 728.7030 Da |
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Monoisotopic Mass | 728.21051 Da |
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IUPAC Name | (2S,4S)-2,4-dihydroxy-4-[(1R,9R,13S,23S)-5,14,18-trihydroxy-9-(methoxycarbonyl)-25-methyl-23-[(2E,4E,6E)-octa-2,4,6-trienoyloxy]-7,16-dioxo-10-oxahexacyclo[11.10.2.0^{1,15}.0^{3,12}.0^{6,11}.0^{17,22}]pentacosa-3(12),4,6(11),14,17,19,21,24-octaen-9-yl]butanoic acid |
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Traditional Name | (2S,4S)-2,4-dihydroxy-4-[(1R,9R,13S,23S)-5,14,18-trihydroxy-9-(methoxycarbonyl)-25-methyl-23-[(2E,4E,6E)-octa-2,4,6-trienoyloxy]-7,16-dioxo-10-oxahexacyclo[11.10.2.0^{1,15}.0^{3,12}.0^{6,11}.0^{17,22}]pentacosa-3(12),4,6(11),14,17,19,21,24-octaen-9-yl]butanoic acid |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)[C@@]1(CC(=O)C2=C(O1)C1=C(C[C@@]34C=C(C)[C@@H]1C(O)=C3C(=O)C1=C(O)C=CC=C1[C@@H]4OC(=O)\C=C\C=C\C=C\C)C=C2O)[C@@H](O)C[C@H](O)C(O)=O |
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InChI Identifier | InChI=1S/C39H36O14/c1-4-5-6-7-8-12-26(45)52-35-20-10-9-11-21(40)29(20)33(47)31-32(46)27-18(2)15-38(31,35)16-19-13-22(41)30-24(43)17-39(37(50)51-3,53-34(30)28(19)27)25(44)14-23(42)36(48)49/h4-13,15,23,25,27,35,40-42,44,46H,14,16-17H2,1-3H3,(H,48,49)/b5-4+,7-6+,12-8+/t23-,25-,27-,35-,38-,39+/m0/s1 |
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InChI Key | GLYRLLGGAQTNMA-SUGWLPTKSA-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, CD3OD, experimental) | t.sritharan@uq.edu.au | Not Available | Not Available | 2024-02-13 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | t.sritharan@uq.edu.au | Not Available | Not Available | 2024-02-13 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | t.sritharan@uq.edu.au | Not Available | Not Available | 2024-02-13 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | t.sritharan@uq.edu.au | Not Available | Not Available | 2024-02-13 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | t.sritharan@uq.edu.au | Not Available | Not Available | 2024-02-13 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 151 MHz, CD3OD, experimental) | t.sritharan@uq.edu.au | Not Available | Not Available | 2024-02-13 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 150.90532504 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600.0830004 MHz, CD3OD, 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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