NMRanalyst
Structure Elucidation and Identification Sample Applications
| | | | | | | Applications |
 

The NMRanalyst software reliably analyzes NMR data. The FindIt module of the AssembleIt program is a powerful dereplication tool. Often FindIt identifies an unknown as one of its 8 million known structures. Even when no exact match is found, close matches likely identify size, compound class, and functional groups of the unknown. The AssembleIt program can proceed to a full structure elucidation. In contrast to molecular formula based generators, the AssembleIt structure elucidation only requires NMR results as input. Traditionally, a structure elucidation employs a 1D carbon survey spectrum. But its acquisition takes longer than the remaining structure elucidation spectra combined. So newer applications derive carbon (and nitrogen) information from the F1 dimension of gHSQC and gHMBC spectra, which are faster to acquire.

AssembleIt Structure Elucidations

  Using 1D Carbon Spectrum Without 1D Carbon Spectrum
  1-Indanone
2-Ethyl-1-indanone
Brucine
Gibberellic Acid
Menthol
Piperazine
Prednisone
Strychnine, 1 mg
Sucrose
Verbenol
2-Ethyl-1-indanone
Dihydrotestosterone
Gibberellic Acid
Menthol
Prednisone
Quinine
Strychnine
Verbenol

FindIt Structure Identifications

1,2-Diphenylethane 
1-Decanol 
1-Hexyne 
1-Indanone 
1-Octanol 
2,5-Hexanedione 
2-Bromoanisole 
2-Butanol 
2-Butanone 
2-Butanone_b 
2-Chlorobenzaldehyde 
2-Chlorobenzoic Acid 
2-Ethyl-1-indanone 
2-Methylpentan-3-one 
2-Octanone 
2-Pentanol 
2-Pentanone 
2-Phenylethanol 
3-Bromoaniline 
3-Bromoanisole 
3-Bromocyclohexene 
3-Bromotoluene 
3-Buten-1-ol 
3-Buten-2-one 
3-Chloro-1-propanol 
3-Methoxyphenol 
3-Methyl-2-butanone 
3-Nitrobenzaldehyde 
3-Nitrophenol 
3-Pentanone 
4-Bromoanisole 
4-Ethylphenol 
4-Methoxyacetophenone 
4-Nitrobenzaldehyde 
4-Penten-1-ol 
4-Vinylpyridine 
Acetophenone 
Acrolein 
Adipic Acid 
Allyl Alcohol 
Anthranilic Acid 
Azelaic Acid 
Benzophenone 
Benzophenone_b 
Benzopurpurin 
Benzothiazole 
Benzyl Alcohol 
Benzylamine 
Berberine 
beta-Sitosterol 
Brucine 
Butyl Acetate 
Butylamine 
C3H9NO
C4H7BrO2
C4H7IO
C4H10O2
C5H8O
C5H8O2
C5H14OSi
C6H4BrI
C6H10O2
C6H12O
C7H13NO5
C7H14FNO
C7H16O4
C8H5F3O2S
C8H8O2
C8H8O2_b
C8H8O3
C8H10Cl2O2
C8H10O2
C8H12O2
C8H17O5P
C9H8BrNO
C10H7Br
C10H7BrO
C10H8BrN
C10H10O2
C10H10O2_b
C10H10O2_c
C10H11NO4
C10H12O2
C10H12O3
C10H15N
C10H16O2
C10H18O
C11H11BrO5
C11H11NO2
C11H12O2
C11H12O3
C11H16N2O3
C11H17F3O5S
C12H7N3O2
C12H12N2O2S
C12H12N2O3
C12H12O2
C12H13N3O2
C12H14N2O
C12H15NO2
C12H23NOSSi
C13H12O
C13H14O2
C13H17NO2
C13H19N3O2
C14H12N2O2
C14H19N3O3
C14H21N3O2
C14H21N3O3
C15H11ClO3
C15H20O2
C16H11ClO2
C16H12N2
C16H14N2O3
C16H14O3
C16H16O2
C16H17NO2
C16H20O2
C16H22O11
C17H14N2
C17H18O3
C17H22O5
C17H25NO
C18H16O2
C18H18O
C18H18O3
C18H18O4
C18H18O4_b
C18H23BrO4
C19H16N4O4
C19H16O
C19H20O2
C19H32N4O5S2
C20H17NO4
C20H24O7
C20H26NO3
C20H26O3
C21H22O4
C22H22O6
C22H26O6
C28H45NO8
C29H36ClF5N2O4
C30H30O6
C30H42ClN3O5
C35H40N2O4
C38H55NO10
Caffeine 
Camphor 
Camphor_b 
Chlorfluazuron 
Cholesterol 
Cinnamic Acid 
Clobenzorex 
Cortisone 
Cyclohexanone 
Cyclohexanone_b 
Cyclopentanol 
Cyclopentanone 
Cyclopentanone_b 
DDT 
Decanoic Acid 
Diethylamine 
Dihydrotestosterone 
Dimedone 
Dimestrol 
Ethoxyethene 
Ethyl Acetate 
Ethyl Cinnamate 
Ethyl Sorbate 
Ethylbenzene 
Fexofenadine 
Fraxin 
Gibberellic Acid 
Glycerol Acetonide 
Haloperidol 
Heptanal 
Hex-5-en-1-ol 
Hexanoic Acid 
Hexaphenyldisiloxane 
Hexylamine 
Hydroquinone 
Isoindole 
Isopropanol 
Isoquinoline 
Isovanillin 
Juglone 
l-Borneol 
Lasalocid 
m-Toluic Acid 
m-Toluidine 
m-Xylene 
Menthol 
Methyl Anisate 
Methyl Cinnamate 
Methyl Hept-2-ynoate 
Nicotine 
o-Anisidine 
o-Xylene 
p-Anisic Acid 
p-Methoxyphenol 
p-Toluidine 
p-Xylene 
Phenylacetic Acid 
Phenylethanal 
Phenylglycidyl Ether 
Piperazine 
Piperine 
Prednisone 
Propanoic Acid 
Propylamine 
Pulegone 
Pyridine 
Pyridine_b 
Pyrrole 
Pyrrolidine 
Quinine 
Quinoline 
Rescinnamine 
s-Phenylalanol 
Safrole 
sec-Butylamine 
Strychnine, 1 mg 
Sucrose 
Taxol 
tert-Butanol 
Tributylamine 
Tripropylamine 
Vanillic Acid 
Vanillin 
Verbenol 

© 1999-2015 ScienceSoft, LLC. All Rights Reserved. ScienceSoft Site Map