Record Information |
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Version | 1.0 |
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Created at | 2021-06-21 00:51:03 UTC |
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Updated at | 2021-06-30 00:19:07 UTC |
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NP-MRD ID | NP0043446 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | neglignan D |
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Provided By | JEOL Database![JEOL Logo](/attributions/jeol_logo.png) |
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Description | 6,6'-Dihydroxy-4,5,4',5'-tetramethoxybiphenyl-2,2'-di(1-methylacetaldehyde) belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. neglignan D is found in Schisandra neglecta. It was first documented in 2013 (Gao, X. -M., et al.). Based on a literature review very few articles have been published on 6,6'-Dihydroxy-4,5,4',5'-tetramethoxybiphenyl-2,2'-di(1-methylacetaldehyde). |
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Structure | [H]OC1=C(OC([H])([H])[H])C(OC([H])([H])[H])=C([H])C(=C1C1=C(O[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C1C([H])([H])C(=O)C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[H] InChI=1S/C22H26O8/c1-11(23)7-13-9-15(27-3)21(29-5)19(25)17(13)18-14(8-12(2)24)10-16(28-4)22(30-6)20(18)26/h9-10,25-26H,7-8H2,1-6H3 |
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Synonyms | Not Available |
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Chemical Formula | C22H26O8 |
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Average Mass | 418.4420 Da |
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Monoisotopic Mass | 418.16277 Da |
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IUPAC Name | 1-[2',6-dihydroxy-3',4,4',5-tetramethoxy-6'-(2-oxopropyl)-[1,1'-biphenyl]-2-yl]propan-2-one |
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Traditional Name | 1-[2',6-dihydroxy-3',4,4',5-tetramethoxy-6'-(2-oxopropyl)-[1,1'-biphenyl]-2-yl]propan-2-one |
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CAS Registry Number | Not Available |
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SMILES | [H]OC1=C(OC([H])([H])[H])C(OC([H])([H])[H])=C([H])C(=C1C1=C(O[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C1C([H])([H])C(=O)C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[H] |
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InChI Identifier | InChI=1S/C22H26O8/c1-11(23)7-13-9-15(27-3)21(29-5)19(25)17(13)18-14(8-12(2)24)10-16(28-4)22(30-6)20(18)26/h9-10,25-26H,7-8H2,1-6H3 |
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InChI Key | UJBPQMDXFRCLOJ-UHFFFAOYSA-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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1D NMR | 13C NMR Spectrum (1D, 500 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, C5D5N, 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 | Species Name | Source | Reference |
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Schisandra neglecta | JEOL database | - Gao, X. -M., et al, J. Nat. Prod. 76, 1052 (2013)
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Tannins |
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Sub Class | Hydrolyzable tannins |
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Direct Parent | Hydrolyzable tannins |
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Alternative Parents | |
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Substituents | - Hydrolyzable tannin
- Biphenyl
- Methoxyphenol
- Dimethoxybenzene
- O-dimethoxybenzene
- Phenylpropane
- Anisole
- Phenoxy compound
- Phenol ether
- Methoxybenzene
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Ketone
- Ether
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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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