Record Information |
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Version | 1.0 |
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Created at | 2021-06-21 00:12:35 UTC |
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Updated at | 2021-06-30 00:17:44 UTC |
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NP-MRD ID | NP0042576 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-3-hydroxyveraguensin |
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Provided By | JEOL Database |
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Description | (+)-3-Hydroxyveraguensin belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton. (+)-3-hydroxyveraguensin is found in Miliusa fragrans. It was first documented in 2013 (Sawasdee, K., et al.). Based on a literature review very few articles have been published on (+)-3-Hydroxyveraguensin. |
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Structure | [H]OC1=C([H])C(=C([H])C(OC([H])([H])[H])=C1OC([H])([H])[H])[C@@]1([H])O[C@@]([H])(C2=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C2[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])[H] InChI=1S/C22H28O6/c1-12-13(2)21(15-9-16(23)22(27-6)19(11-15)26-5)28-20(12)14-7-8-17(24-3)18(10-14)25-4/h7-13,20-21,23H,1-6H3/t12-,13-,20+,21-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C22H28O6 |
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Average Mass | 388.4600 Da |
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Monoisotopic Mass | 388.18859 Da |
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IUPAC Name | 5-[(2S,3S,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,3-dimethoxyphenol |
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Traditional Name | 5-[(2S,3S,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,3-dimethoxyphenol |
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CAS Registry Number | Not Available |
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SMILES | [H]OC1=C([H])C(=C([H])C(OC([H])([H])[H])=C1OC([H])([H])[H])[C@@]1([H])O[C@@]([H])(C2=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C2[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C22H28O6/c1-12-13(2)21(15-9-16(23)22(27-6)19(11-15)26-5)28-20(12)14-7-8-17(24-3)18(10-14)25-4/h7-13,20-21,23H,1-6H3/t12-,13-,20+,21-/m0/s1 |
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InChI Key | TYFWPLAMFOEDQF-IRTBSJMASA-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, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CDCl3, 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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Miliusa fragrans | JEOL database | - Sawasdee, K., et al, Tetrahedron Lett. 54, 4259 (2013)
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton. |
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Kingdom | Organic compounds |
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Super Class | Lignans, neolignans and related compounds |
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Class | Furanoid lignans |
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Sub Class | Tetrahydrofuran lignans |
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Direct Parent | 7,7'-epoxylignans |
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Alternative Parents | |
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Substituents | - 7,7p-epoxylignan
- Dibenzylbutane lignan skeleton
- O-dimethoxybenzene
- Dimethoxybenzene
- Methoxyphenol
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Oxolane
- Oxacycle
- Dialkyl ether
- Organoheterocyclic compound
- Ether
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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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