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NMR Spectroscopy



Nuclear magnetic resonance spectroscopy (NMR) has become the pre-eminent technique for determining the structure of organic compounds in the various stages of drug development, Bio-macro molecules and metabonomics. Of all the spectroscopic methods, it is the only one for which a complete analysis and interpretation of the entire spectrum is normally expected.

NMR facility in CDRI is unique and is highly regarded for its versatility in the types of samples we can work on e.g. organic molecules, APIs, metabonomics, peptides, peptidomimetics, proteins and other bio-macromolecules and as well as the number of nuclei that can be studied by solution and semi solid NMR. The facility has a total of Six high-field NMR spectrometers ranging from 300 MHz to 700 MHz with a range of capabilities: high sensitivity cold probes for bio-molecular studies, high throughput sample changers for small molecule analysis, HR-MAS probes for small columes and semi-solid samples. Highlights of this facility are two advanced high-resolution NMR systems, 700 MHz Agilent  (Varian) with DD-2 technology, high sensitivity cold probe and 500 MHz Bruker Avance-III spectrometers.

Capabilities, expertise and services offered

We offer advance NMR expertise for national and international collaborations and support for industrial, government or academic research. NMR has diverse multidisciplinary applications ranging from quantitative NMR, raw material screening, lipid profiling, natural product structure elucidation, metabonomics, and semi-solid capabilities. Applications include, whether your research involves to determine high resolution three dimensional structures of important biological macro-molecules at atomic resolution in solution or study biomolecular motions that are important for understanding their functions or characterize protein-protein, protein-DNA and protein-small molecule interactions or evaluate a newly synthesized small-molecule and isolated natural products or unravel underlying mechanism of biological function from molecular to atomic level then you have come to the right place. Please take some time to explore our facility and get to know the services that we currently offer. Should you looking for an application that is not listed in our web site please do not hesitate to discuss with us. We are here to facilitate your research and enhance your knowledge about diverse applications of NMR. The table (Click here to see table) below will assist you to select the right instrumentation and right experiment. Apart from technical support our facility will also provide training for those who are interested to receive training on the high-field NMR spectrometers and the training courses may be framed based on the individual needs.
Our services can be broadly classified as follows: 

• Structure Elucidation of small molecules • Reaction Kinetics • High resolution 3D-structure of bio-macro molecules
• Protein-ligand interactions (STD techniques etc.,) • Quantitative NMR • Metabonomic Profiling
• Protein-ligand interactions (STD techniques etc.,) • Training on High field NMR spectrometers

Major Equipment and Instrumentation

Bruker Av III HD 500 MHz*

Equipped with 5mm-Triple resonance probe with ATM, and a 120 auto sampler. Capable of performing all experiments related to the structural elucidation of small and intermediate size molecules and Proteins. Suitable to perform metabonomic studies. VT range from -150oC to +150oC
Bruker Av III HD 400 MHz*

Equipped with 5mm-BBFO probe with ATM and 120 auto sampler. Capable for observing 19F with 1H decoupling and also capable of observing any nucleus in the range of 31P to 15N. VT range from -150oC to +150oC
*Capable of performing all experiments related to the structural elucidation of small molecules.

Bruker Av III HD (DRX) 300 MHz

Equipped with direct detection probe, with capabilities to detect nuclei .
*Capable of performing all experiments related to the structural elucidation of small molecules.

Charges & Sample requirement

Charges & Sample requirement

Application Form

Biological Assays Available

Expertise & Personnel
Dr. Sanjeev K. Shukla, Senior Principal Scientist
                    ➤ Dr. H. M. Gauniyal, PTO
➤ Mr. Pramod Kumar, STO(3)           ➤ Mr. Binod Saw, Tech           ➤ Mr. Amit Kumar
➤ Mr. Sandeep SenGupta           ➤ Mr. O.P. Gupta             

Instruments & Experiments


Bruker Av-III HD 500 MHz

Bruker Av-III HD 400 MHz

Bruker Av-III HD (DRX) 300 MHz

Variable Temperature



Not Possible

Proton Experiments

1D proton





1D selective NOESY, TOCSY



Homonuclear decoupling

1H T1 measurement

STD (ligand binding)


water suppression (PURGE)










15N-1H HSQC /w H2O supression




29Si-1H HMQC


31P-31P COSY


19F-13C HMQC




13C /W 19F Decoupling



1H, 13C, 15N Multi-dimensional experiments


H-H connectivity -through J coupling
H-H Homonuclear decoupling
  • 500, 400
Selective excitation NOE, ROE, COSY etc.,
  • 500, 400
H-H spatial proximity
  • NOESY (for macro molecules)  500
  • NOESY (for small molecules) 500, 400
  • ROESY (for intermediate M.W.) 500, 400
Carbon-proton connectivity through J-coupling
  • HSQC or HMQC (Indirect detection) – one bond correlation – 500, 400, 300
  • HMBC (ID detection) – Long range 2 to 3 bond –500, 400, 300
  • HSQC-TOCSY –500, 400
Heteronuclear 1D and 2D
  • 400
1H, 13C/15N multi Dimensional
  • 500
Water suppression
  • 500, 400