Record Information |
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Version | 1.0 |
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Created at | 2021-06-21 00:55:38 UTC |
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Updated at | 2021-06-30 00:19:17 UTC |
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NP-MRD ID | NP0043549 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | plumbagine F |
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Provided By | JEOL Database |
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Description | plumbagine F is found in Plumbago zeylanica. It was first documented in 2013 (Cong, H. -J., et al.). |
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Structure | [H]OC(=O)[C@]1([H])C([H])([H])[C@@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])N2C(=N[H])N(C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])O[H])C([H])([H])[C@@]12[H] InChI=1S/C15H25N3O4/c1-9(2)5-10-6-12(14(21)22)13-8-17(15(16)18(10)13)7-11(20)3-4-19/h5,10-13,16,19-20H,3-4,6-8H2,1-2H3,(H,21,22)/t10-,11+,12-,13+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H25N3O4 |
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Average Mass | 311.3820 Da |
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Monoisotopic Mass | 311.18451 Da |
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IUPAC Name | (5S,7R,7aR)-2-[(2S)-2,4-dihydroxybutyl]-3-imino-5-(2-methylprop-1-en-1-yl)-hexahydro-1H-pyrrolo[1,2-c]imidazole-7-carboxylic acid |
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Traditional Name | (5S,7R,7aR)-2-[(2S)-2,4-dihydroxybutyl]-3-imino-5-(2-methylprop-1-en-1-yl)-tetrahydro-1H-pyrrolo[1,2-c]imidazole-7-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | [H]OC(=O)[C@]1([H])C([H])([H])[C@@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])N2C(=N[H])N(C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])O[H])C([H])([H])[C@@]12[H] |
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InChI Identifier | InChI=1S/C15H25N3O4/c1-9(2)5-10-6-12(14(21)22)13-8-17(15(16)18(10)13)7-11(20)3-4-19/h5,10-13,16,19-20H,3-4,6-8H2,1-2H3,(H,21,22)/t10-,11+,12-,13+/m1/s1 |
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InChI Key | VXIDNRDRDTVAPE-XQHKEYJVSA-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, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CD3OD, 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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Plumbago zeylanica | JEOL database | - Cong, H. -J., et al, J. Nat. Prod. 76, 1351 (2013)
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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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