Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-06-15 17:59:22 UTC |
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Update Date | 2021-09-14 15:47:01 UTC |
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HMDB ID | HMDB0060609 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Orciprenaline-3-O-sulfate |
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Description | Orciprenaline-3-O-sulfate, also known as metaproterenol-3-O-sulfate, belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Orciprenaline-3-O-sulfate is a very strong basic compound (based on its pKa). Orciprenaline-3-O-sulfate is a metabolite of orciprenaline. Orciprenaline is a moderately selective beta2-adrenergic receptor agonist that stimulates receptors of the smooth muscle in the lungs, uterus, and vasculature supplying skeletal muscle, with minimal or no effect on alpha-adrenergic receptors. Orciprenaline is a bronchodilator used in the treatment of asthma. |
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Structure | CC(C)NCC(O)C1=CC(O)=CC(OS(O)(=O)=O)=C1 InChI=1S/C11H17NO6S/c1-7(2)12-6-11(14)8-3-9(13)5-10(4-8)18-19(15,16)17/h3-5,7,11-14H,6H2,1-2H3,(H,15,16,17) |
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Synonyms | Value | Source |
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Orciprenaline-3-O-sulfuric acid | Generator | Orciprenaline-3-O-sulphate | Generator | Orciprenaline-3-O-sulphuric acid | Generator | Metaproterenol-3-O-sulfate | MeSH | Orciprenaline-3-O-sulfate | MeSH |
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Chemical Formula | C11H17NO6S |
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Average Molecular Weight | 291.321 |
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Monoisotopic Molecular Weight | 291.077657971 |
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IUPAC Name | (3-hydroxy-5-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}phenyl)oxidanesulfonic acid |
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Traditional Name | {3-hydroxy-5-[1-hydroxy-2-(isopropylamino)ethyl]phenyl}oxidanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)NCC(O)C1=CC(O)=CC(OS(O)(=O)=O)=C1 |
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InChI Identifier | InChI=1S/C11H17NO6S/c1-7(2)12-6-11(14)8-3-9(13)5-10(4-8)18-19(15,16)17/h3-5,7,11-14H,6H2,1-2H3,(H,15,16,17) |
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InChI Key | IJWHPUWEGCYHMQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Organic sulfuric acids and derivatives |
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Sub Class | Arylsulfates |
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Direct Parent | Phenylsulfates |
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Alternative Parents | |
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Substituents | - Phenylsulfate
- Phenoxy compound
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Aralkylamine
- Monocyclic benzene moiety
- Benzenoid
- Sulfuric acid ester
- Sulfate-ester
- Sulfuric acid monoester
- 1,2-aminoalcohol
- Secondary alcohol
- Secondary aliphatic amine
- Secondary amine
- Organic nitrogen compound
- Aromatic alcohol
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Amine
- Alcohol
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Orciprenaline-3-O-sulfate,1TMS,isomer #1 | CC(C)NCC(O[Si](C)(C)C)C1=CC(O)=CC(OS(=O)(=O)O)=C1 | 2447.3 | Semi standard non polar | 33892256 | Orciprenaline-3-O-sulfate,1TMS,isomer #2 | CC(C)NCC(O)C1=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O)=C1 | 2500.7 | Semi standard non polar | 33892256 | Orciprenaline-3-O-sulfate,1TMS,isomer #3 | CC(C)NCC(O)C1=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1 | 2478.8 | Semi standard non polar | 33892256 | Orciprenaline-3-O-sulfate,1TMS,isomer #4 | CC(C)N(CC(O)C1=CC(O)=CC(OS(=O)(=O)O)=C1)[Si](C)(C)C | 2567.3 | Semi standard non polar | 33892256 | Orciprenaline-3-O-sulfate,2TMS,isomer #1 | CC(C)NCC(O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O)=C1 | 2374.4 | Semi standard non polar | 33892256 | Orciprenaline-3-O-sulfate,2TMS,isomer #2 | CC(C)NCC(O[Si](C)(C)C)C1=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1 | 2409.1 | Semi standard non polar | 33892256 | Orciprenaline-3-O-sulfate,2TMS,isomer #3 | CC(C)N(CC(O[Si](C)(C)C)C1=CC(O)=CC(OS(=O)(=O)O)=C1)[Si](C)(C)C | 2559.4 | Semi standard non polar | 33892256 | Orciprenaline-3-O-sulfate,2TMS,isomer #4 | CC(C)NCC(O)C1=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1 | 2461.3 | Semi standard non polar | 33892256 | Orciprenaline-3-O-sulfate,2TMS,isomer #5 | CC(C)N(CC(O)C1=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O)=C1)[Si](C)(C)C | 2563.6 | Semi standard non polar | 33892256 | Orciprenaline-3-O-sulfate,2TMS,isomer #6 | CC(C)N(CC(O)C1=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C | 2559.4 | Semi standard non polar | 33892256 | Orciprenaline-3-O-sulfate,3TMS,isomer #1 | CC(C)NCC(O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1 | 2367.1 | Semi standard non polar | 33892256 | Orciprenaline-3-O-sulfate,3TMS,isomer #1 | CC(C)NCC(O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1 | 2579.0 | Standard non polar | 33892256 | Orciprenaline-3-O-sulfate,3TMS,isomer #1 | CC(C)NCC(O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1 | 2981.9 | Standard polar | 33892256 | Orciprenaline-3-O-sulfate,3TMS,isomer #2 | CC(C)N(CC(O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O)=C1)[Si](C)(C)C | 2547.3 | Semi standard non polar | 33892256 | Orciprenaline-3-O-sulfate,3TMS,isomer #2 | CC(C)N(CC(O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O)=C1)[Si](C)(C)C | 2617.3 | Standard non polar | 33892256 | Orciprenaline-3-O-sulfate,3TMS,isomer #2 | CC(C)N(CC(O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O)=C1)[Si](C)(C)C | 3049.4 | Standard polar | 33892256 | Orciprenaline-3-O-sulfate,3TMS,isomer #3 | CC(C)N(CC(O[Si](C)(C)C)C1=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C | 2519.6 | Semi standard non polar | 33892256 | Orciprenaline-3-O-sulfate,3TMS,isomer #3 | CC(C)N(CC(O[Si](C)(C)C)C1=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C | 2711.8 | Standard non polar | 33892256 | Orciprenaline-3-O-sulfate,3TMS,isomer #3 | CC(C)N(CC(O[Si](C)(C)C)C1=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C | 3129.7 | Standard polar | 33892256 | Orciprenaline-3-O-sulfate,3TMS,isomer #4 | CC(C)N(CC(O)C1=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C | 2554.3 | Semi standard non polar | 33892256 | Orciprenaline-3-O-sulfate,3TMS,isomer #4 | CC(C)N(CC(O)C1=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C | 2710.0 | Standard non polar | 33892256 | Orciprenaline-3-O-sulfate,3TMS,isomer #4 | CC(C)N(CC(O)C1=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C | 3141.9 | Standard polar | 33892256 | Orciprenaline-3-O-sulfate,4TMS,isomer #1 | CC(C)N(CC(O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C | 2542.3 | Semi standard non polar | 33892256 | Orciprenaline-3-O-sulfate,4TMS,isomer #1 | CC(C)N(CC(O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C | 2742.8 | Standard non polar | 33892256 | Orciprenaline-3-O-sulfate,4TMS,isomer #1 | CC(C)N(CC(O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C | 2901.8 | Standard polar | 33892256 | Orciprenaline-3-O-sulfate,1TBDMS,isomer #1 | CC(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC(O)=CC(OS(=O)(=O)O)=C1 | 2681.6 | Semi standard non polar | 33892256 | Orciprenaline-3-O-sulfate,1TBDMS,isomer #2 | CC(C)NCC(O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O)=C1 | 2726.8 | Semi standard non polar | 33892256 | Orciprenaline-3-O-sulfate,1TBDMS,isomer #3 | CC(C)NCC(O)C1=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 2711.6 | Semi standard non polar | 33892256 | Orciprenaline-3-O-sulfate,1TBDMS,isomer #4 | CC(C)N(CC(O)C1=CC(O)=CC(OS(=O)(=O)O)=C1)[Si](C)(C)C(C)(C)C | 2825.6 | Semi standard non polar | 33892256 | Orciprenaline-3-O-sulfate,2TBDMS,isomer #1 | CC(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O)=C1 | 2858.4 | Semi standard non polar | 33892256 | Orciprenaline-3-O-sulfate,2TBDMS,isomer #2 | CC(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 2845.5 | Semi standard non polar | 33892256 | Orciprenaline-3-O-sulfate,2TBDMS,isomer #3 | CC(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC(O)=CC(OS(=O)(=O)O)=C1)[Si](C)(C)C(C)(C)C | 3044.1 | Semi standard non polar | 33892256 | Orciprenaline-3-O-sulfate,2TBDMS,isomer #4 | CC(C)NCC(O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 2931.6 | Semi standard non polar | 33892256 | Orciprenaline-3-O-sulfate,2TBDMS,isomer #5 | CC(C)N(CC(O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O)=C1)[Si](C)(C)C(C)(C)C | 3069.1 | Semi standard non polar | 33892256 | Orciprenaline-3-O-sulfate,2TBDMS,isomer #6 | CC(C)N(CC(O)C1=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C | 3020.8 | Semi standard non polar | 33892256 | Orciprenaline-3-O-sulfate,3TBDMS,isomer #1 | CC(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 3051.8 | Semi standard non polar | 33892256 | Orciprenaline-3-O-sulfate,3TBDMS,isomer #1 | CC(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 3321.3 | Standard non polar | 33892256 | Orciprenaline-3-O-sulfate,3TBDMS,isomer #1 | CC(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 3161.8 | Standard polar | 33892256 | Orciprenaline-3-O-sulfate,3TBDMS,isomer #2 | CC(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O)=C1)[Si](C)(C)C(C)(C)C | 3270.4 | Semi standard non polar | 33892256 | Orciprenaline-3-O-sulfate,3TBDMS,isomer #2 | CC(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O)=C1)[Si](C)(C)C(C)(C)C | 3355.0 | Standard non polar | 33892256 | Orciprenaline-3-O-sulfate,3TBDMS,isomer #2 | CC(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O)=C1)[Si](C)(C)C(C)(C)C | 3227.2 | Standard polar | 33892256 | Orciprenaline-3-O-sulfate,3TBDMS,isomer #3 | CC(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C | 3210.9 | Semi standard non polar | 33892256 | Orciprenaline-3-O-sulfate,3TBDMS,isomer #3 | CC(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C | 3456.2 | Standard non polar | 33892256 | Orciprenaline-3-O-sulfate,3TBDMS,isomer #3 | CC(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C | 3285.0 | Standard polar | 33892256 | Orciprenaline-3-O-sulfate,3TBDMS,isomer #4 | CC(C)N(CC(O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C | 3257.9 | Semi standard non polar | 33892256 | Orciprenaline-3-O-sulfate,3TBDMS,isomer #4 | CC(C)N(CC(O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C | 3415.3 | Standard non polar | 33892256 | Orciprenaline-3-O-sulfate,3TBDMS,isomer #4 | CC(C)N(CC(O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C | 3307.3 | Standard polar | 33892256 | Orciprenaline-3-O-sulfate,4TBDMS,isomer #1 | CC(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C | 3442.3 | Semi standard non polar | 33892256 | Orciprenaline-3-O-sulfate,4TBDMS,isomer #1 | CC(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C | 3684.8 | Standard non polar | 33892256 | Orciprenaline-3-O-sulfate,4TBDMS,isomer #1 | CC(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C | 3163.4 | Standard polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Orciprenaline-3-O-sulfate GC-MS (Non-derivatized) - 70eV, Positive | splash10-00xr-9160000000-24a961fb08ab7bae552c | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Orciprenaline-3-O-sulfate GC-MS (2 TMS) - 70eV, Positive | splash10-00di-9027300000-7fc1ccbce4d1bb79bdeb | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Orciprenaline-3-O-sulfate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Orciprenaline-3-O-sulfate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Orciprenaline-3-O-sulfate 10V, Positive-QTOF | splash10-00dl-0090000000-928b2cdf9fa8d64d9de2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Orciprenaline-3-O-sulfate 20V, Positive-QTOF | splash10-007o-1490000000-74ea6bff1acae3d5983f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Orciprenaline-3-O-sulfate 40V, Positive-QTOF | splash10-01wf-7930000000-3c89b913e127ca8dd38f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Orciprenaline-3-O-sulfate 10V, Negative-QTOF | splash10-0006-1090000000-a37e872ba35c8ac9d1a3 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Orciprenaline-3-O-sulfate 20V, Negative-QTOF | splash10-0006-3690000000-f7fcf4e94e7aa16d39ba | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Orciprenaline-3-O-sulfate 40V, Negative-QTOF | splash10-0a4r-9810000000-9af68b6881dd0884fa4b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Orciprenaline-3-O-sulfate 10V, Positive-QTOF | splash10-0006-0090000000-fffe2de9897ad9a78691 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Orciprenaline-3-O-sulfate 20V, Positive-QTOF | splash10-000x-0690000000-0d22b6c865810e073ab5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Orciprenaline-3-O-sulfate 40V, Positive-QTOF | splash10-00yj-9730000000-11dac8fb4a0efc200118 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Orciprenaline-3-O-sulfate 10V, Negative-QTOF | splash10-0006-0090000000-df6888f5e6bc9efadb0c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Orciprenaline-3-O-sulfate 20V, Negative-QTOF | splash10-06di-4090000000-33ca1db332b869ecda65 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Orciprenaline-3-O-sulfate 40V, Negative-QTOF | splash10-003s-9360000000-cc05141b5a0b895cb41a | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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