Record Information |
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Version | 1.0 |
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Created at | 2021-06-20 23:17:37 UTC |
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Updated at | 2021-06-30 00:15:49 UTC |
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NP-MRD ID | NP0041361 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | garlicnin B1 |
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Provided By | JEOL Database |
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Description | garlicnin B1 is found in Allium sativum. It was first documented in 2012 (Nohara, T., et al.). |
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Structure | [H]OS[C@@]1([H])[S@@+]([O-])[C@@]([H])(C([H])([H])C([H])=C([H])[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H] InChI=1S/C9H16O2S2/c1-4-5-8-6(2)7(3)9(12-10)13(8)11/h4,6-10H,1,5H2,2-3H3/t6-,7-,8+,9+,13+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C9H16O2S2 |
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Average Mass | 220.3500 Da |
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Monoisotopic Mass | 220.05917 Da |
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IUPAC Name | (1S,2S,3R,4R,5S)-2-(hydroxysulfanyl)-3,4-dimethyl-5-(prop-2-en-1-yl)thiolan-1-ium-1-olate |
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Traditional Name | (1S,2S,3R,4R,5S)-2-(hydroxysulfanyl)-3,4-dimethyl-5-(prop-2-en-1-yl)thiolan-1-ium-1-olate |
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CAS Registry Number | Not Available |
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SMILES | [H]OS[C@@]1([H])[S@@+]([O-])[C@@]([H])(C([H])([H])C([H])=C([H])[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C9H16O2S2/c1-4-5-8-6(2)7(3)9(12-10)13(8)11/h4,6-10H,1,5H2,2-3H3/t6-,7-,8+,9+,13+/m1/s1 |
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InChI Key | BWCBRBXZARMWOF-MFKNQCEMSA-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, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CDCl3, 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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Allium sativum | JEOL database | - Nohara, T., et al, Chem. Pharm. Bull. 60, 747 (2012)
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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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