Record Information |
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Version | 1.0 |
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Created at | 2021-06-20 19:16:01 UTC |
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Updated at | 2021-06-30 00:07:21 UTC |
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NP-MRD ID | NP0035968 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-(7S,8R,7'E)-4-hydroxy-3,5'-dimethoxy-4',7-epoxy-8,3'-neolign-7'-ene-9+ |
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Provided By | JEOL Database |
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Description | (+)-(7S,8R,7'E)-4-hydroxy-3,5'-dimethoxy-4',7-epoxy-8,3'-neolign-7'-ene-9,9'-diol-9'-ethyl ether 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. (+)-(7S,8R,7'E)-4-hydroxy-3,5'-dimethoxy-4',7-epoxy-8,3'-neolign-7'-ene-9+ is found in Bambusa emeiensis and Sinocalamus affinis. It was first documented in 2011 (PMID: 21469695). Based on a literature review very few articles have been published on (+)-(7S,8R,7'E)-4-hydroxy-3,5'-dimethoxy-4',7-epoxy-8,3'-neolign-7'-ene-9,9'-diol-9'-ethyl ether. |
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Structure | [H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])[C@@]1([H])OC2=C(OC([H])([H])[H])C([H])=C(\C([H])=C(/[H])C([H])([H])OC([H])([H])C([H])([H])[H])C([H])=C2[C@]1([H])C([H])([H])O[H] InChI=1S/C22H26O6/c1-4-27-9-5-6-14-10-16-17(13-23)21(28-22(16)20(11-14)26-3)15-7-8-18(24)19(12-15)25-2/h5-8,10-12,17,21,23-24H,4,9,13H2,1-3H3/b6-5+/t17-,21+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C22H26O6 |
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Average Mass | 386.4440 Da |
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Monoisotopic Mass | 386.17294 Da |
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IUPAC Name | 4-[(2S,3R)-5-[(1E)-3-ethoxyprop-1-en-1-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol |
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Traditional Name | 4-[(2S,3R)-5-[(1E)-3-ethoxyprop-1-en-1-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol |
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CAS Registry Number | Not Available |
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SMILES | [H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])[C@@]1([H])OC2=C(OC([H])([H])[H])C([H])=C(\C([H])=C(/[H])C([H])([H])OC([H])([H])C([H])([H])[H])C([H])=C2[C@]1([H])C([H])([H])O[H] |
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InChI Identifier | InChI=1S/C22H26O6/c1-4-27-9-5-6-14-10-16-17(13-23)21(28-22(16)20(11-14)26-3)15-7-8-18(24)19(12-15)25-2/h5-8,10-12,17,21,23-24H,4,9,13H2,1-3H3/b6-5+/t17-,21+/m0/s1 |
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InChI Key | BZEQILYKRZZMGE-DFUKUNQBSA-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, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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 | |
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Chemical Taxonomy |
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Classification | Not classified |
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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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