| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 15:28:20 UTC |
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| Updated at | 2022-09-12 15:28:20 UTC |
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| NP-MRD ID | NP0330279 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (2r)-3-[4-(acetyloxy)-3-methoxyphenyl]-2-[2-(acetyloxy)-5-[3-(acetyloxy)propyl]-3-methoxyphenyl]propyl acetate |
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| Description | (2r)-3-[4-(acetyloxy)-3-methoxyphenyl]-2-[2-(acetyloxy)-5-[3-(acetyloxy)propyl]-3-methoxyphenyl]propyl acetate is found in Cryptomeria japonica. Based on a literature review very few articles have been published on 3-[3-[(1R)-1-(Hydroxymethyl)-2-(3-methoxy-4-hydroxyphenyl)ethyl]-4-hydroxy-5-methoxyphenyl]-1-propanol tetraacetate. |
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| Structure | COC1=CC(C[C@@H](COC(C)=O)C2=CC(CCCOC(C)=O)=CC(OC)=C2OC(C)=O)=CC=C1OC(C)=O InChI=1S/C28H34O10/c1-17(29)35-11-7-8-21-13-24(28(38-20(4)32)27(15-21)34-6)23(16-36-18(2)30)12-22-9-10-25(37-19(3)31)26(14-22)33-5/h9-10,13-15,23H,7-8,11-12,16H2,1-6H3/t23-/m0/s1 |
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| Synonyms | | Value | Source |
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| 3-[3-[(1R)-1-(Hydroxymethyl)-2-(3-methoxy-4-hydroxyphenyl)ethyl]-4-hydroxy-5-methoxyphenyl]-1-propanol tetraacetic acid | Generator |
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| Chemical Formula | C28H34O10 |
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| Average Mass | 530.5700 Da |
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| Monoisotopic Mass | 530.21520 Da |
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| IUPAC Name | (2R)-3-[4-(acetyloxy)-3-methoxyphenyl]-2-[2-(acetyloxy)-5-[3-(acetyloxy)propyl]-3-methoxyphenyl]propyl acetate |
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| Traditional Name | (2R)-3-[4-(acetyloxy)-3-methoxyphenyl]-2-[2-(acetyloxy)-5-[3-(acetyloxy)propyl]-3-methoxyphenyl]propyl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC(C[C@@H](COC(C)=O)C2=CC(CCCOC(C)=O)=CC(OC)=C2OC(C)=O)=CC=C1OC(C)=O |
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| InChI Identifier | InChI=1S/C28H34O10/c1-17(29)35-11-7-8-21-13-24(28(38-20(4)32)27(15-21)34-6)23(16-36-18(2)30)12-22-9-10-25(37-19(3)31)26(14-22)33-5/h9-10,13-15,23H,7-8,11-12,16H2,1-6H3/t23-/m0/s1 |
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| InChI Key | VEVLLNLDPPPYEG-QHCPKHFHSA-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 | |
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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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