Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:07:05 UTC |
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Updated at | 2022-09-09 22:07:05 UTC |
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NP-MRD ID | NP0291137 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s,11s,17r)-7-[(2r,5s,6r)-2,6-dimethyl-5-(methylamino)oxan-2-yl]-2,4-dihydroxy-17-methyl-12,16,18-trioxapentacyclo[8.7.1.0¹,¹⁰.0³,⁸.0¹¹,¹⁵]octadeca-3(8),4,6-triene-9,13-dione |
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Description | J3.624.814I belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. Based on a literature review very few articles have been published on J3.624.814I. |
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Structure | CN[C@H]1CC[C@@](C)(O[C@@H]1C)C1=CC=C(O)C2=C1C(=O)C13OC1([C@@H](C)OC1CC(=O)O[C@H]31)[C@H]2O InChI=1S/C24H29NO8/c1-10-13(25-4)7-8-22(3,32-10)12-5-6-14(26)18-17(12)19(28)24-21-15(9-16(27)31-21)30-11(2)23(24,33-24)20(18)29/h5-6,10-11,13,15,20-21,25-26,29H,7-9H2,1-4H3/t10-,11-,13+,15?,20+,21+,22-,23?,24?/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C24H29NO8 |
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Average Mass | 459.4950 Da |
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Monoisotopic Mass | 459.18932 Da |
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IUPAC Name | (2S,11S,17R)-7-[(2R,5S,6R)-2,6-dimethyl-5-(methylamino)oxan-2-yl]-2,4-dihydroxy-17-methyl-12,16,18-trioxapentacyclo[8.7.1.0^{1,10}.0^{3,8}.0^{11,15}]octadeca-3(8),4,6-triene-9,13-dione |
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Traditional Name | (2S,11S,17R)-7-[(2R,5S,6R)-2,6-dimethyl-5-(methylamino)oxan-2-yl]-2,4-dihydroxy-17-methyl-12,16,18-trioxapentacyclo[8.7.1.0^{1,10}.0^{3,8}.0^{11,15}]octadeca-3(8),4,6-triene-9,13-dione |
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CAS Registry Number | Not Available |
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SMILES | CN[C@H]1CC[C@@](C)(O[C@@H]1C)C1=CC=C(O)C2=C1C(=O)C13OC1([C@@H](C)OC1CC(=O)O[C@H]31)[C@H]2O |
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InChI Identifier | InChI=1S/C24H29NO8/c1-10-13(25-4)7-8-22(3,32-10)12-5-6-14(26)18-17(12)19(28)24-21-15(9-16(27)31-21)30-11(2)23(24,33-24)20(18)29/h5-6,10-11,13,15,20-21,25-26,29H,7-9H2,1-4H3/t10-,11-,13+,15?,20+,21+,22-,23?,24?/m1/s1 |
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InChI Key | RGQCXYGDKBDJJH-ZMYSCCJFSA-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Naphthopyrans |
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Sub Class | Naphthopyranones |
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Direct Parent | Naphthopyranones |
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Alternative Parents | |
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Substituents | - Naphthopyranone
- Tetralin
- Naphthalene
- Furopyran
- Aryl alkyl ketone
- Aryl ketone
- 1-hydroxy-2-unsubstituted benzenoid
- Aralkylamine
- Pyranone
- Dioxepane
- 1,4-dioxepane
- Benzenoid
- Pyran
- Oxane
- Monosaccharide
- Gamma butyrolactone
- Tetrahydrofuran
- Furan
- Secondary alcohol
- Lactone
- Ketone
- Carboxylic acid ester
- Amino acid or derivatives
- Oxacycle
- Secondary amine
- Monocarboxylic acid or derivatives
- Ether
- Oxirane
- Secondary aliphatic amine
- Dialkyl ether
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Amine
- Alcohol
- 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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