Overview

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 Seven 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 understandingtheir 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 (ravi_sa@cdri.res.in). 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 facvility 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.,) HR-MAS Training on High field NMR spectrometers


Major Equipment and Instrumentation
Agilent DD2-700 MHz* (700)

The 700 MHz has two probes a 5mm cold probe with 13C-enhanced sensitivity and a RT-HCN probe, used to collect data for NMR study of proteins, nucleic acids, and small molecules for high sensitivity. Probes*:

  • 5mm 1H{13C/15N} 13C Enh Cold probe with high performance shielded Z-axis Gradient and cryogenically cooled Carbon preamp. VT from 0o to 80oC
  • Room temp. 5mm 1H{13C/15N} 5mm PFG Triple resonance probe with high performance shielded Z-axis Gradient. VT from -150oC to +150oC

*Capability for simultaneous or single irradiation of 13C and 15N frequencies.

   
Bruker Av III HD 500 MHz* (500)

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* (400N)

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 II 400 MHz (400S)

Equipped with 5mm-BBI, 4mm-HR-MAS probes with capabilities to detect nuclei from 31P to 15N. VT range from -150oC to +150oC
*Capable of performing all experiments related to the structural elucidation of small molecules. HR-MAS probe is capable of performing analysis also on tissue samples, gels etc.,

Bruker Av II 300 MHz (300N)

Equipped with QNP probe, with capabilities to detect nuclei and 120 autosampler.
*Capable of performing all experiments related to the structural elucidation of small molecules.


Bruker Av III HD (DRX) 300 MHz (300S)

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

Click here to go Charges & Sample requirement page

Expertise & Personnel
Dr. Ravi S. Ampapathi, Senior Scientist 
          Dr. S. K. Shukla, Senior 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
 

>Agilent DD2-700 MHz (700)

Bruker Av-III HD 500 MHz (500)

Bruker Av-III HD 400 MHz (400N)

Bruker Av-II 400 MHz (400S)

Bruker AV-II 300 MHz (300N)

Bruker Av-III HD (DRX) 300 MHz (300S)

Variable Temperature

Possible (0°-80°C)

Possible

Possible

Possible

Possible

Not Possible

Proton Experiments

1D proton

COSY, DQ-COSY, E-cosy

J-Resolved

2D NOESY

2D ROESY

1D selective NOESY, TOCSY

2D TOCSY

Homonuclear decoupling

1H T1 measurement

STD (ligand binding)

water suppression (PURGE)

water suppression (Ex. Sculpting)

CARBON-PROTON 2D

HSQC

HSQC-TOCSY

HMBC

X-X or X-PROTON 2D

15N-1H HMBC

15N-1H HSQC /w H2O supression

31P-1H HMQC

29Si-1H HMQC

31P-31P COSY

19F-13C HMQC

X-NUCLEI 1D

13C

13C /W 19F Decoupling

DEPT

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

HR-MAS



H-H connectivity -through J coupling
H-H Homonuclear decoupling
  • 700, 500, 400N, 400S
Selective excitation NOE, ROE, COSY etc.,
  • 700, 500, 400N, 400S
H-H spatial proximity
  • NOESY (for macro molecules) 700, 500
  • NOESY (for small molecules)700, 500, 400N, 400S
  • ROESY (for intermediate M.W.) 700, 500, 400N, 400S
Carbon-proton connectivity through J-coupling
  • HSQC or HMQC (Indirect detection) – one bond correlation – 700, 500, 400N, 400S, 300N, 300S
  • HMBC (ID detection) – Long range 2 to 3 bond – 700, 500, 400N, 400S, 300N, 300S
  • HSQC-TOCSY – 700, 500, 400N, 400S
Heteronuclear 1D and 2D
  • 400N, 400S
1H, 13C/15N multi Dimensional
  • 700, 500
Water suppression
  • 700, 500, 400N, 400S