Record Information |
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Version | 1.0 |
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Created at | 2021-06-20 19:20:55 UTC |
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Updated at | 2021-06-30 00:07:32 UTC |
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NP-MRD ID | NP0036079 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-(8R,8'R)-4-hydroxy-5-methoxy-1',2',3',4',5',6'-hexanor-2,7'-cyclolign+ |
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Provided By | JEOL Database |
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Description | (+)-(8R,8'R)-4-hydroxy-5-methoxy-1',2',3',4',5',6'-hexanor-2,7'-cyclolignan-7'-one belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane (+)-(8R,8'R)-4-hydroxy-5-methoxy-1',2',3',4',5',6'-hexanor-2,7'-cyclolignan-7'-one is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. (+)-(8R,8'R)-4-hydroxy-5-methoxy-1',2',3',4',5',6'-hexanor-2,7'-cyclolign+ is found in Machilus robusta. It was first documented in 2011 (PMID: 21627109). Based on a literature review very few articles have been published on (+)-(8R,8'R)-4-hydroxy-5-methoxy-1',2',3',4',5',6'-hexanor-2,7'-cyclolignan-7'-one. |
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Structure | [H]OC1=C(OC([H])([H])[H])C([H])=C2C(=C1[H])C(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C2([H])[H] InChI=1S/C13H16O3/c1-7-4-9-5-12(16-3)11(14)6-10(9)13(15)8(7)2/h5-8,14H,4H2,1-3H3/t7-,8-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C13H16O3 |
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Average Mass | 220.2680 Da |
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Monoisotopic Mass | 220.10994 Da |
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IUPAC Name | (2R,3R)-7-hydroxy-6-methoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-one |
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Traditional Name | (2R,3R)-7-hydroxy-6-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one |
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CAS Registry Number | Not Available |
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SMILES | [H]OC1=C(OC([H])([H])[H])C([H])=C2C(=C1[H])C(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C2([H])[H] |
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InChI Identifier | InChI=1S/C13H16O3/c1-7-4-9-5-12(16-3)11(14)6-10(9)13(15)8(7)2/h5-8,14H,4H2,1-3H3/t7-,8-/m1/s1 |
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InChI Key | QRXKBYPNTKDXIG-HTQZYQBOSA-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, 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, 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, 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, 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, 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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Machilus robusta | JEOL database | - Li, Y., et al, J. Nat. Prod. 74, 1444 (2011)
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Tetralins |
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Sub Class | Not Available |
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Direct Parent | Tetralins |
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Alternative Parents | |
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Substituents | - Tetralin
- Aryl alkyl ketone
- Aryl ketone
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Ketone
- Ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic compounds |
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External Descriptors | |
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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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General References | - Li Y, Cheng W, Zhu C, Yao C, Xiong L, Tian Y, Wang S, Lin S, Hu J, Yang Y, Guo Y, Yang Y, Li Y, Yuan Y, Chen N, Shi J: Bioactive neolignans and lignans from the bark of Machilus robusta. J Nat Prod. 2011 Jun 24;74(6):1444-52. doi: 10.1021/np2001896. Epub 2011 May 31. [PubMed:21627109 ]
- Li, Y., et al. (2011). Li, Y., et al, J. Nat. Prod. 74, 1444 (2011). J. Nat. Prod..
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