Record Information |
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Version | 2.0 |
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Created at | 2024-10-16 15:01:40 UTC |
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Updated at | 2024-10-18 00:01:51 UTC |
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NP-MRD ID | NP0341894 |
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Natural Product DOI | https://doi.org/10.57994/3382 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4´-O-β-glucopyranosyl- allomethylosyl 12-deoxy aspecioside |
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Description | Based on a literature review very few articles have been published on 4´-O-β-glucopyranosyl- allomethylosyl 12-deoxy aspecioside. |
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Structure | [H][C@@]12C[C@@H]3O[C@]33[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O InChI=1S/C35H52O14/c1-15-29(48-31-27(41)25(39)24(38)20(13-36)47-31)26(40)28(42)30(45-15)46-18-4-7-32(2)17(11-18)12-22-35(49-22)21(32)6-8-33(3)19(5-9-34(33,35)43)16-10-23(37)44-14-16/h10,15,17-22,24-31,36,38-43H,4-9,11-14H2,1-3H3/t15-,17-,18+,19-,20-,21-,22+,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34-,35-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C35H52O14 |
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Average Mass | 696.7870 Da |
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Monoisotopic Mass | 696.33571 Da |
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IUPAC Name | 4-[(1R,3S,5R,7S,10S,11R,14R,15R,18R)-7-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.0^{1,3}.0^{5,10}.0^{14,18}]octadecan-15-yl]-2,5-dihydrofuran-2-one |
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Traditional Name | 4-[(1R,3S,5R,7S,10S,11R,14R,15R,18R)-7-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.0^{1,3}.0^{5,10}.0^{14,18}]octadecan-15-yl]-5H-furan-2-one |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]12C[C@@H]3O[C@]33[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O |
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InChI Identifier | InChI=1S/C35H52O14/c1-15-29(48-31-27(41)25(39)24(38)20(13-36)47-31)26(40)28(42)30(45-15)46-18-4-7-32(2)17(11-18)12-22-35(49-22)21(32)6-8-33(3)19(5-9-34(33,35)43)16-10-23(37)44-14-16/h10,15,17-22,24-31,36,38-43H,4-9,11-14H2,1-3H3/t15-,17-,18+,19-,20-,21-,22+,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34-,35-/m1/s1 |
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InChI Key | JDRGPVUMLUMISV-YZQYYJODSA-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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NOESY NMR | [1H, 1H] NMR Spectrum (2D, 800 MHz, CD3OD, experimental) | paola.rubiano.buitrago@gmail.com | Cornell University | Paola Andrea Rubiano Buitrago | 2024-10-16 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 800 MHz, CD3OD, experimental) | paola.rubiano.buitrago@gmail.com | Cornell University | Paola Andrea Rubiano Buitrago | 2024-10-16 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 800 MHz, CD3OD, experimental) | paola.rubiano.buitrago@gmail.com | Cornell University | Paola Andrea Rubiano Buitrago | 2024-10-16 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 800 MHz, CD3OD, experimental) | paola.rubiano.buitrago@gmail.com | Cornell University | Paola Andrea Rubiano Buitrago | 2024-10-16 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CD3OD, experimental) | paola.rubiano.buitrago@gmail.com | Cornell University | Paola Andrea Rubiano Buitrago | 2024-10-16 | View Spectrum |
| Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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syriaca | | |
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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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