Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 15:27:29 UTC |
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Updated at | 2022-09-12 15:27:29 UTC |
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NP-MRD ID | NP0330273 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3r,5e,7s,9e)-13-chloro-7,14,16-trihydroxy-3-methyl-4,7,8,12-tetrahydro-3h-2-benzoxacyclotetradecine-1,11-dione |
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Description | (3r,5e,7s,9e)-13-chloro-7,14,16-trihydroxy-3-methyl-4,7,8,12-tetrahydro-3h-2-benzoxacyclotetradecine-1,11-dione is found in Pochonia chlamydosporia. Based on a literature review very few articles have been published on SCHEMBL4513895. |
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Structure | C[C@@H]1C\C=C\[C@@H](O)C\C=C\C(=O)CC2=C(Cl)C(O)=CC(O)=C2C(=O)O1 InChI=1S/C18H19ClO6/c1-10-4-2-5-11(20)6-3-7-12(21)8-13-16(18(24)25-10)14(22)9-15(23)17(13)19/h2-3,5,7,9-11,20,22-23H,4,6,8H2,1H3/b5-2+,7-3+/t10-,11-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C18H19ClO6 |
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Average Mass | 366.7900 Da |
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Monoisotopic Mass | 366.08702 Da |
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IUPAC Name | (3R,7S)-13-chloro-7,14,16-trihydroxy-3-methyl-3,4,7,8,11,12-hexahydro-1H-2-benzoxacyclotetradecine-1,11-dione |
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Traditional Name | (3R,7S)-13-chloro-7,14,16-trihydroxy-3-methyl-4,7,8,12-tetrahydro-3H-2-benzoxacyclotetradecine-1,11-dione |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1C\C=C\[C@@H](O)C\C=C\C(=O)CC2=C(Cl)C(O)=CC(O)=C2C(=O)O1 |
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InChI Identifier | InChI=1S/C18H19ClO6/c1-10-4-2-5-11(20)6-3-7-12(21)8-13-16(18(24)25-10)14(22)9-15(23)17(13)19/h2-3,5,7,9-11,20,22-23H,4,6,8H2,1H3/b5-2+,7-3+/t10-,11-/m1/s1 |
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InChI Key | QYXOHVDWSBSNSN-ILEZDARESA-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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