Record Information |
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Version | 1.0 |
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Created at | 2020-12-09 01:27:41 UTC |
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Updated at | 2021-07-15 16:47:43 UTC |
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NP-MRD ID | NP0003913 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Circumdatin B |
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Provided By | NPAtlas |
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Description | Circumdatin B is found in Aspergillus ochraceus. It was first documented in 1999 (PMID: 11674237). Based on a literature review very few articles have been published on (2S)-18-methoxy-21-oxa-6,14,23-triazapentacyclo[12.9.0.0²,⁶.0⁸,¹³.0¹⁶,²²]Tricosa-1(23),8,10,12,16(22),17,19-heptaene-7,15-dione. |
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Structure | [H]C1=C([H])C([H])=C2C(=C1[H])N1C(=O)C3=C(OC([H])=C([H])C(OC([H])([H])[H])=C3[H])N=C1[C@@]1([H])N(C2=O)C([H])([H])C([H])([H])C1([H])[H] InChI=1S/C20H17N3O4/c1-26-12-8-10-27-18-14(11-12)20(25)23-15-6-3-2-5-13(15)19(24)22-9-4-7-16(22)17(23)21-18/h2-3,5-6,8,10-11,16H,4,7,9H2,1H3/t16-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H17N3O4 |
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Average Mass | 363.3730 Da |
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Monoisotopic Mass | 363.12191 Da |
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IUPAC Name | (2S)-18-methoxy-21-oxa-6,14,23-triazapentacyclo[12.9.0.0^{2,6}.0^{8,13}.0^{16,22}]tricosa-1(23),8,10,12,16(22),17,19-heptaene-7,15-dione |
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Traditional Name | (2S)-18-methoxy-21-oxa-6,14,23-triazapentacyclo[12.9.0.0^{2,6}.0^{8,13}.0^{16,22}]tricosa-1(23),8,10,12,16(22),17,19-heptaene-7,15-dione |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC2=C(OC=C1)N=C1[C@@H]3CCCN3C(=O)C3=CC=CC=C3N1C2=O |
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InChI Identifier | InChI=1S/C20H17N3O4/c1-26-12-8-10-27-18-14(11-12)20(25)23-15-6-3-2-5-13(15)19(24)22-9-4-7-16(22)17(23)21-18/h2-3,5-6,8,10-11,16H,4,7,9H2,1H3/t16-/m0/s1 |
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InChI Key | VCIODNPNVXXHGP-INIZCTEOSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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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