Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 16:17:36 UTC |
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Updated at | 2022-09-12 16:17:36 UTC |
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NP-MRD ID | NP0330696 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2r,12br,13as)-1-ethenyl-10,11-dihydroxy-2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,7,8,12b,13,13a-octahydro-6-azatetraphen-5-one |
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Description | (1R,2R,12bR,13aS)-1-ethenyl-10,11-dihydroxy-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,5,7,8,12b,13,13a-octahydro-1H-6-azatetraphen-5-one belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. (1r,2r,12br,13as)-1-ethenyl-10,11-dihydroxy-2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,7,8,12b,13,13a-octahydro-6-azatetraphen-5-one is found in Alangium chinense. Based on a literature review very few articles have been published on (1R,2R,12bR,13aS)-1-ethenyl-10,11-dihydroxy-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,5,7,8,12b,13,13a-octahydro-1H-6-azatetraphen-5-one. |
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Structure | OC[C@H]1O[C@@H](O[C@@H]2CC=C3[C@@H](C[C@H]4N(CCC5=CC(O)=C(O)C=C45)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C25H31NO9/c1-2-12-15-8-16-14-9-18(29)17(28)7-11(14)5-6-26(16)24(33)13(15)3-4-19(12)34-25-23(32)22(31)21(30)20(10-27)35-25/h2-3,7,9,12,15-16,19-23,25,27-32H,1,4-6,8,10H2/t12-,15+,16-,19-,20-,21-,22+,23-,25-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C25H31NO9 |
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Average Mass | 489.5210 Da |
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Monoisotopic Mass | 489.19988 Da |
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IUPAC Name | (1R,2R,12bR,13aS)-1-ethenyl-10,11-dihydroxy-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,5,7,8,12b,13,13a-octahydro-1H-6-azatetraphen-5-one |
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Traditional Name | (1R,2R,12bR,13aS)-1-ethenyl-10,11-dihydroxy-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,7,8,12b,13,13a-octahydro-6-azatetraphen-5-one |
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CAS Registry Number | Not Available |
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SMILES | OC[C@H]1O[C@@H](O[C@@H]2CC=C3[C@@H](C[C@H]4N(CCC5=CC(O)=C(O)C=C45)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O |
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InChI Identifier | InChI=1S/C25H31NO9/c1-2-12-15-8-16-14-9-18(29)17(28)7-11(14)5-6-26(16)24(33)13(15)3-4-19(12)34-25-23(32)22(31)21(30)20(10-27)35-25/h2-3,7,9,12,15-16,19-23,25,27-32H,1,4-6,8,10H2/t12-,15+,16-,19-,20-,21-,22+,23-,25-/m1/s1 |
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InChI Key | GEAWMJGSGZLRQM-IADDMXJJSA-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, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, 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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Description | Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | O-glycosyl compounds |
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Alternative Parents | |
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Substituents | - Hexose monosaccharide
- Isoquinolone
- O-glycosyl compound
- Tetrahydroisoquinoline
- Delta-lactam
- 1-hydroxy-2-unsubstituted benzenoid
- Piperidinone
- Benzenoid
- Monosaccharide
- Oxane
- Piperidine
- Tertiary carboxylic acid amide
- Carboxamide group
- Lactam
- Secondary alcohol
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Acetal
- Polyol
- Alcohol
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Primary alcohol
- Organopnictogen compound
- Organonitrogen compound
- Carbonyl group
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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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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