Record Information |
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Version | 1.0 |
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Created at | 2021-06-22 17:44:49 UTC |
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Updated at | 2021-06-22 17:44:49 UTC |
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NP-MRD ID | NP0044001 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Valdiviamide D |
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Description | Valdiviamide D is found in Antipathozoanthus hickmani. It was first documented in 2019 (PMID: 31017788). Based on a literature review very few articles have been published on (2R)-2-{[(1S)-2-(3-bromo-4-hydroxy-5-iodophenyl)-1-carboxylatoethyl]-C-hydroxycarbonimidoyl}-1,1-dimethylpyrrolidin-1-ium; trifluoroacetic acid. |
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Structure | [O-]C(=O)C(F)(F)F.C[N+]1(C)CCC[C@@H]1C(=O)N[C@@H](CC1=CC(I)=C(O)C(Br)=C1)C(O)=O InChI=1S/C16H20BrIN2O4.C2HF3O2/c1-20(2)5-3-4-13(20)15(22)19-12(16(23)24)8-9-6-10(17)14(21)11(18)7-9;3-2(4,5)1(6)7/h6-7,12-13H,3-5,8H2,1-2H3,(H2-,19,21,22,23,24);(H,6,7)/t12-,13+;/m0./s1 |
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Synonyms | Value | Source |
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(2R)-2-{[(1S)-2-(3-bromo-4-hydroxy-5-iodophenyl)-1-carboxylatoethyl]-C-hydroxycarbonimidoyl}-1,1-dimethylpyrrolidin-1-ium; trifluoroacetate | Generator |
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Chemical Formula | C18H21BrF3IN2O6 |
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Average Mass | 625.1780 Da |
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Monoisotopic Mass | 623.95798 Da |
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IUPAC Name | (2R)-2-{[(1S)-2-(3-bromo-4-hydroxy-5-iodophenyl)-1-carboxyethyl]carbamoyl}-1,1-dimethylpyrrolidin-1-ium trifluoroacetate |
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Traditional Name | (2R)-2-{[(1S)-2-(3-bromo-4-hydroxy-5-iodophenyl)-1-carboxyethyl]carbamoyl}-1,1-dimethylpyrrolidin-1-ium trifluoroacetate |
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CAS Registry Number | Not Available |
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SMILES | [O-]C(=O)C(F)(F)F.C[N+]1(C)CCC[C@@H]1C(=O)N[C@@H](CC1=CC(I)=C(O)C(Br)=C1)C(O)=O |
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InChI Identifier | InChI=1S/C16H20BrIN2O4.C2HF3O2/c1-20(2)5-3-4-13(20)15(22)19-12(16(23)24)8-9-6-10(17)14(21)11(18)7-9;3-2(4,5)1(6)7/h6-7,12-13H,3-5,8H2,1-2H3,(H2-,19,21,22,23,24);(H,6,7)/t12-,13+;/m0./s1 |
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InChI Key | CQFNDGVDDUESMV-JHEYCYPBSA-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, 500 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, Methanol-d4, 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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