Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-07-04 19:04:24 UTC |
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Update Date | 2021-09-14 15:41:21 UTC |
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HMDB ID | HMDB0060866 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Phenytoin dihydrodiol |
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Description | Phenytoin dihydrodiol, also known as 5-DCYPH, belongs to the class of organic compounds known as phenylhydantoins. These are heterocyclic aromatic compounds containing an imiazolidinedione moiety substituted by a phenyl group. Phenytoin acts to suppress the abnormal brain activity seen in seizure by reducing electrical conductance among brain cells by stabilizing the inactive state of voltage-gated sodium channels. Phenytoin sodium is a commonly used antiepileptic. Phenytoin dihydrodiol is a metabolite of phenytoin. Phenytoin dihydrodiol is an extremely weak basic (essentially neutral) compound (based on its pKa). phenytoin dihydrodiol can be biosynthesized from phenytoin arene-oxide through its interaction with the enzymes cytochrome P450 1A2, cytochrome P450 2C19, cytochrome P450 2E1, and epoxide hydrolase 1. In humans, phenytoin dihydrodiol is involved in the metabolic disorder called the phenytoin (antiarrhythmic) action pathway. It is sometimes considered a class 1b antiarrhythmic. Aside from seizures, it is an option in the treatment of trigeminal neuralgia in the event that carbamazepine or other first-line treatment seems inappropriate. |
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Structure | OC1C=CC(=CC1O)C1(NC(=O)NC1=O)C1=CC=CC=C1 InChI=1S/C15H14N2O4/c18-11-7-6-10(8-12(11)19)15(9-4-2-1-3-5-9)13(20)16-14(21)17-15/h1-8,11-12,18-19H,(H2,16,17,20,21) |
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Synonyms | Value | Source |
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5-(3,4-Dihydroxy-1,5-cyclohexadien-1-yl)-5-phenylhydantoin, (3R-(1(r*),3alpha,4beta))-isomer | HMDB | 5-(3,4-Dihydroxy-1,5-cyclohexadien-1-yl)-5-phenylhydantoin, (3R-(1(s*),3alpha,4beta))-isomer | HMDB | 5-DCYPH | HMDB | 5-(3,4-Dihydroxy-1,5-cyclohexadien-1-yl)-5-phenylhydantoin | MeSH |
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Chemical Formula | C15H14N2O4 |
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Average Molecular Weight | 286.2827 |
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Monoisotopic Molecular Weight | 286.095356946 |
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IUPAC Name | 5-(3,4-dihydroxycyclohexa-1,5-dien-1-yl)-5-phenylimidazolidine-2,4-dione |
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Traditional Name | 5-(3,4-dihydroxycyclohexa-1,5-dien-1-yl)-5-phenylimidazolidine-2,4-dione |
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CAS Registry Number | Not Available |
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SMILES | OC1C=CC(=CC1O)C1(NC(=O)NC1=O)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C15H14N2O4/c18-11-7-6-10(8-12(11)19)15(9-4-2-1-3-5-9)13(20)16-14(21)17-15/h1-8,11-12,18-19H,(H2,16,17,20,21) |
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InChI Key | FEEKFEKCXIDMIS-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylhydantoins. These are heterocyclic aromatic compounds containing an imiazolidinedione moiety substituted by a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azolidines |
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Sub Class | Imidazolidines |
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Direct Parent | Phenylhydantoins |
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Alternative Parents | |
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Substituents | - 5-phenylhydantoin
- Phenylimidazolidine
- Alpha-amino acid or derivatives
- 5-monosubstituted hydantoin
- N-acyl urea
- Ureide
- Monocyclic benzene moiety
- Benzenoid
- Dicarboximide
- Urea
- Secondary alcohol
- 1,2-diol
- Carbonic acid derivative
- Azacycle
- Carboxylic acid derivative
- Alcohol
- Organonitrogen compound
- Organic oxygen compound
- Organooxygen compound
- Organopnictogen compound
- Carbonyl group
- Organic oxide
- Organic nitrogen compound
- Hydrocarbon derivative
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 | |
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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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Phenytoin dihydrodiol,1TMS,isomer #1 | C[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)NC(=O)NC2=O)=CC1O | 2845.0 | Semi standard non polar | 33892256 | Phenytoin dihydrodiol,1TMS,isomer #2 | C[Si](C)(C)OC1C=C(C2(C3=CC=CC=C3)NC(=O)NC2=O)C=CC1O | 2848.4 | Semi standard non polar | 33892256 | Phenytoin dihydrodiol,1TMS,isomer #3 | C[Si](C)(C)N1C(=O)NC(=O)C1(C1=CC(O)C(O)C=C1)C1=CC=CC=C1 | 2739.3 | Semi standard non polar | 33892256 | Phenytoin dihydrodiol,1TMS,isomer #4 | C[Si](C)(C)N1C(=O)NC(C2=CC(O)C(O)C=C2)(C2=CC=CC=C2)C1=O | 2761.2 | Semi standard non polar | 33892256 | Phenytoin dihydrodiol,2TMS,isomer #1 | C[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)NC(=O)NC2=O)=CC1O[Si](C)(C)C | 2887.0 | Semi standard non polar | 33892256 | Phenytoin dihydrodiol,2TMS,isomer #2 | C[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)C(=O)NC(=O)N2[Si](C)(C)C)=CC1O | 2722.5 | Semi standard non polar | 33892256 | Phenytoin dihydrodiol,2TMS,isomer #3 | C[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)NC(=O)N([Si](C)(C)C)C2=O)=CC1O | 2799.1 | Semi standard non polar | 33892256 | Phenytoin dihydrodiol,2TMS,isomer #4 | C[Si](C)(C)OC1C=C(C2(C3=CC=CC=C3)C(=O)NC(=O)N2[Si](C)(C)C)C=CC1O | 2702.1 | Semi standard non polar | 33892256 | Phenytoin dihydrodiol,2TMS,isomer #5 | C[Si](C)(C)OC1C=C(C2(C3=CC=CC=C3)NC(=O)N([Si](C)(C)C)C2=O)C=CC1O | 2782.6 | Semi standard non polar | 33892256 | Phenytoin dihydrodiol,2TMS,isomer #6 | C[Si](C)(C)N1C(=O)N([Si](C)(C)C)C(C2=CC(O)C(O)C=C2)(C2=CC=CC=C2)C1=O | 2531.0 | Semi standard non polar | 33892256 | Phenytoin dihydrodiol,3TMS,isomer #1 | C[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)C(=O)NC(=O)N2[Si](C)(C)C)=CC1O[Si](C)(C)C | 2708.7 | Semi standard non polar | 33892256 | Phenytoin dihydrodiol,3TMS,isomer #1 | C[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)C(=O)NC(=O)N2[Si](C)(C)C)=CC1O[Si](C)(C)C | 2634.7 | Standard non polar | 33892256 | Phenytoin dihydrodiol,3TMS,isomer #1 | C[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)C(=O)NC(=O)N2[Si](C)(C)C)=CC1O[Si](C)(C)C | 3759.3 | Standard polar | 33892256 | Phenytoin dihydrodiol,3TMS,isomer #2 | C[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)NC(=O)N([Si](C)(C)C)C2=O)=CC1O[Si](C)(C)C | 2805.1 | Semi standard non polar | 33892256 | Phenytoin dihydrodiol,3TMS,isomer #2 | C[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)NC(=O)N([Si](C)(C)C)C2=O)=CC1O[Si](C)(C)C | 2600.2 | Standard non polar | 33892256 | Phenytoin dihydrodiol,3TMS,isomer #2 | C[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)NC(=O)N([Si](C)(C)C)C2=O)=CC1O[Si](C)(C)C | 3666.5 | Standard polar | 33892256 | Phenytoin dihydrodiol,3TMS,isomer #3 | C[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)=CC1O | 2525.5 | Semi standard non polar | 33892256 | Phenytoin dihydrodiol,3TMS,isomer #3 | C[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)=CC1O | 2582.6 | Standard non polar | 33892256 | Phenytoin dihydrodiol,3TMS,isomer #3 | C[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)=CC1O | 3431.6 | Standard polar | 33892256 | Phenytoin dihydrodiol,3TMS,isomer #4 | C[Si](C)(C)OC1C=C(C2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)C=CC1O | 2503.5 | Semi standard non polar | 33892256 | Phenytoin dihydrodiol,3TMS,isomer #4 | C[Si](C)(C)OC1C=C(C2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)C=CC1O | 2611.5 | Standard non polar | 33892256 | Phenytoin dihydrodiol,3TMS,isomer #4 | C[Si](C)(C)OC1C=C(C2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)C=CC1O | 3442.7 | Standard polar | 33892256 | Phenytoin dihydrodiol,4TMS,isomer #1 | C[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)=CC1O[Si](C)(C)C | 2536.0 | Semi standard non polar | 33892256 | Phenytoin dihydrodiol,4TMS,isomer #1 | C[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)=CC1O[Si](C)(C)C | 2655.5 | Standard non polar | 33892256 | Phenytoin dihydrodiol,4TMS,isomer #1 | C[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)=CC1O[Si](C)(C)C | 3116.8 | Standard polar | 33892256 | Phenytoin dihydrodiol,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)NC(=O)NC2=O)=CC1O | 3099.3 | Semi standard non polar | 33892256 | Phenytoin dihydrodiol,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1C=C(C2(C3=CC=CC=C3)NC(=O)NC2=O)C=CC1O | 3097.1 | Semi standard non polar | 33892256 | Phenytoin dihydrodiol,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N1C(=O)NC(=O)C1(C1=CC(O)C(O)C=C1)C1=CC=CC=C1 | 3013.0 | Semi standard non polar | 33892256 | Phenytoin dihydrodiol,1TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)N1C(=O)NC(C2=CC(O)C(O)C=C2)(C2=CC=CC=C2)C1=O | 3067.1 | Semi standard non polar | 33892256 | Phenytoin dihydrodiol,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)NC(=O)NC2=O)=CC1O[Si](C)(C)C(C)(C)C | 3353.9 | Semi standard non polar | 33892256 | Phenytoin dihydrodiol,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)C(=O)NC(=O)N2[Si](C)(C)C(C)(C)C)=CC1O | 3219.9 | Semi standard non polar | 33892256 | Phenytoin dihydrodiol,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)NC(=O)N([Si](C)(C)C(C)(C)C)C2=O)=CC1O | 3318.2 | Semi standard non polar | 33892256 | Phenytoin dihydrodiol,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC1C=C(C2(C3=CC=CC=C3)C(=O)NC(=O)N2[Si](C)(C)C(C)(C)C)C=CC1O | 3207.5 | Semi standard non polar | 33892256 | Phenytoin dihydrodiol,2TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC1C=C(C2(C3=CC=CC=C3)NC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C=CC1O | 3311.0 | Semi standard non polar | 33892256 | Phenytoin dihydrodiol,2TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)N1C(=O)N([Si](C)(C)C(C)(C)C)C(C2=CC(O)C(O)C=C2)(C2=CC=CC=C2)C1=O | 3073.8 | Semi standard non polar | 33892256 | Phenytoin dihydrodiol,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)C(=O)NC(=O)N2[Si](C)(C)C(C)(C)C)=CC1O[Si](C)(C)C(C)(C)C | 3357.3 | Semi standard non polar | 33892256 | Phenytoin dihydrodiol,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)C(=O)NC(=O)N2[Si](C)(C)C(C)(C)C)=CC1O[Si](C)(C)C(C)(C)C | 3188.7 | Standard non polar | 33892256 | Phenytoin dihydrodiol,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)C(=O)NC(=O)N2[Si](C)(C)C(C)(C)C)=CC1O[Si](C)(C)C(C)(C)C | 3826.7 | Standard polar | 33892256 | Phenytoin dihydrodiol,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)NC(=O)N([Si](C)(C)C(C)(C)C)C2=O)=CC1O[Si](C)(C)C(C)(C)C | 3492.2 | Semi standard non polar | 33892256 | Phenytoin dihydrodiol,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)NC(=O)N([Si](C)(C)C(C)(C)C)C2=O)=CC1O[Si](C)(C)C(C)(C)C | 3173.3 | Standard non polar | 33892256 | Phenytoin dihydrodiol,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)NC(=O)N([Si](C)(C)C(C)(C)C)C2=O)=CC1O[Si](C)(C)C(C)(C)C | 3848.8 | Standard polar | 33892256 | Phenytoin dihydrodiol,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)=CC1O | 3241.8 | Semi standard non polar | 33892256 | Phenytoin dihydrodiol,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)=CC1O | 3181.0 | Standard non polar | 33892256 | Phenytoin dihydrodiol,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)=CC1O | 3566.2 | Standard polar | 33892256 | Phenytoin dihydrodiol,3TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC1C=C(C2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)C=CC1O | 3233.6 | Semi standard non polar | 33892256 | Phenytoin dihydrodiol,3TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC1C=C(C2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)C=CC1O | 3233.2 | Standard non polar | 33892256 | Phenytoin dihydrodiol,3TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC1C=C(C2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)C=CC1O | 3587.4 | Standard polar | 33892256 | Phenytoin dihydrodiol,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)=CC1O[Si](C)(C)C(C)(C)C | 3390.2 | Semi standard non polar | 33892256 | Phenytoin dihydrodiol,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)=CC1O[Si](C)(C)C(C)(C)C | 3410.4 | Standard non polar | 33892256 | Phenytoin dihydrodiol,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)=CC1O[Si](C)(C)C(C)(C)C | 3316.5 | 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 - Phenytoin dihydrodiol GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-0950000000-89919a7516318c7f348b | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phenytoin dihydrodiol GC-MS (2 TMS) - 70eV, Positive | splash10-004i-4927100000-8e79695de718bd3f8643 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phenytoin dihydrodiol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phenytoin dihydrodiol 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 - Phenytoin dihydrodiol 10V, Positive-QTOF | splash10-014r-0090000000-4fe822b10c51f1b29452 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phenytoin dihydrodiol 20V, Positive-QTOF | splash10-014i-0590000000-28a098e3f4129e41d069 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phenytoin dihydrodiol 40V, Positive-QTOF | splash10-0nmj-0900000000-3f7271c0a16558d84b68 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phenytoin dihydrodiol 10V, Negative-QTOF | splash10-000i-0090000000-88fa9b279c070097c973 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phenytoin dihydrodiol 20V, Negative-QTOF | splash10-000f-4190000000-b8afa3f05c7d6a331afd | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phenytoin dihydrodiol 40V, Negative-QTOF | splash10-0udl-5910000000-eaa2ce2653655f9d2e22 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phenytoin dihydrodiol 10V, Positive-QTOF | splash10-000i-0090000000-020204f16876319b6c3f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phenytoin dihydrodiol 20V, Positive-QTOF | splash10-00ks-0490000000-5c06fe2f2ce9247ee955 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phenytoin dihydrodiol 40V, Positive-QTOF | splash10-0j7j-2950000000-7cca93c0e4555b0a4094 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phenytoin dihydrodiol 10V, Negative-QTOF | splash10-000i-0090000000-4a8080597a5d1f7abe98 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phenytoin dihydrodiol 20V, Negative-QTOF | splash10-002f-8690000000-7ec322a0350cf0a9fa9c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phenytoin dihydrodiol 40V, Negative-QTOF | splash10-0006-9500000000-16cc1d15c1c52bf202e0 | 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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