Dear Sivasankar,

You should read a book which teaches you how to determine the structure by NMR. You don't need to read the physical basics of NMR. Here I attached a book which I think can be helpful for you. Actually, I can't give you a step by step guide because then there are much to write! 

About your second question, it depends on your structure that whether you need 2D NMR or not. The normal structures can be determined by H NMR and C NMR. But for complicated structures such as natural products or for the compounds with a special stereochemistry, you might need 2D experiments.

Cheers,

Ashkan

Dear Sivasankar,

You should read a book which teaches you how to determine the structure by NMR. You don't need to read the physical basics of NMR. Here I attached a book which I think can be helpful for you. Actually, I can't give you a step by step guide because then there are much to write! 

About your second question, it depends on your structure that whether you need 2D NMR or not. The normal structures can be determined by H NMR and C NMR. But for complicated structures such as natural products or for the compounds with a special stereochemistry, you might need 2D experiments.

Cheers,

Ashkan

I hope you will get what you gonna find.

Regards

Dr Karimi is correct, the interpretation of NMR spectra is a complex field and cannot be accomplished by a simple guide.  You say that you are a microbiologist, but do not want to consult with a chemist on what is clearly a complicated chemical question. I am a chemist, and would never presume that I do not need to consult with a microbiologist regarding identification of bacteria. Indeed, I have been working as a biochemist for 40 years, and even I have to consult with NMR specialists regarding interpretation of complex spectra of similar compounds. Science is a huge and complicated endeavour, and often requires collaboration with outside experts.  If you want to interpret NMR spectra yourself, that's wonderful! I suggest that you begin by taking some graduate-level courses in the subject area.  Good luck!

Dear Ashkan Karimi,

Thanks for your suggestion. The books are really useful.

Dear Ali Sher,

Thanks for your response.

Dear Greg Cote,

Thanks for your response. It is not that I do not want to collaborate with Chemist. Science is a collaborative approach. Doing a good science is a collective effort of everyone from different decipline. Being a microbiologist, we always end up in finding new molecules or compounds where we need the contribution of chemist.  

Thing is I had contacted many chemist reg. the structural prediction. Most of them were not ready to collaborate. I still search for colloboration. Hence, I decided to try it out myself to set it out. 

Volunteers are most welcome. We can collaborate and work together. 

Regards,

Siva

I have to agree with Greg Cote, structure identification can be a field of its own, but if you can't get anyone else to help the book resource could be helpful in getting you started in the right direction on your question or if you just want to use this as a learning experience.

You are getting a lot of general answers because your question is so general. The more background that you have the simpler your quest will become. If you want more specific procedures you need to provide more information about what kind of molecule you are dealing with and what other data do you have access to. In terms of utility i would rank Mass Spectra, over a 2D NMR, then elemental analysis, and UV.

The book to start with is old but perfect for you., Spectrometric Identificartion of Organic Compounds, by R.M. Silverstein and GC Bassler. 1963.  John Wiley and Sons, New York.  There are several revisions and updates. I learned NMR and Mass Spec from this book for my PhD.  First you have to have clean samples of each single compound to obtain useful NMR spectra.  GC-Mass spec gives you useful structural information from mixtures of similar compounds.  This is a lot of work, by  the way. Good luck.

Yes, Silverstein & Bassler's golden oldie might well be the right start for you. You can get a copy of one of the older editions for ca. $5-15. The most recent edition, Spectrometric Identificatioin of Organic Compounds by Silverstein, Webster, Kiemle and Bryce, John Wiley & Sons, Sep. 29, 2014 (464 pages) is more expensive (ca. $123), but, in my opinion, worth every penny. 

Best of luck in your research! AF

Basically, I recommend to my undergraduate Students Silverstein, RM ; Webster, FX ; Kiemle, DJ. In Identification Spectrométrique de Composés Organiques; De Boeck & Larcier s.a., 2007 (or a later Edition). For Ph.D. Students, I recommend Friebolin, F. In Basic One- and Two Dimensional NMR Spectroscopy; VCH Verlagsgesellschaft: Weinheim, New York, 1991 (or a later Edition). In fact, the actual ChemDRAW programs can predict-simulate enough accurately, 1H and 13C Spectra with plausible motivations with respect of chemical shifts.

Dear Sivasankar,

Usually, i proposed you to read some papers about NMR in your research field, which would be direct to determine the structures showing by NMR. Meanwhile, if you want to prove the structure, you can use ChemDraw to verification.

 Good luck!

Dear Sivasankar NMR is an extraordinary tool, but if you used alone, i.e., if you do not have other analysis (MS, IR, etc) will be very difficult to get the structure, or if you get it will take much, but much more work. The 1H NMR will give you lots of information, number of H's, chemical environment and neighboring hidrogens. the 13C NMR is much easier to interpret and may be you can start from there...immediately can tell you with no great knowledge of NMR the kind of carbons you have in your molecule, sp3, sp2, C=O, C=N, aromatic C=C...and so on...Good luck

Hey, Sivasankar Palaniappan

I hope this latest Ed. from BRUKER will work and help well, try to read this accordingly and apply....

Nice regards.

Dear Sivasankar,

according to the valuable answers of the answerers (see above) I insert your question in my answer and I intercalate my remarks:

Can anyone give me a step by step guide to predict a compound structure using NMR results.After the NMR analysis of our samples,

Have you had a pure compound in your tube? The sensitivity of 1H NMR allows to see the impurities or another compound.

(see

we always been provided with PDF file or Image file of a spectrum. with that how can we predict the structure of a molecule...

With a software like ACD Labs full version, you can insert the image file (given from Bruker, Varian, Jeol a.s.o. NMR spectrometers.)

ACD can compare the experimental and predicted spectra.

ACD Labs is better than ChemDraw for NMR elucidation.

And is it sufficient to have the H and C NMR to find out the structure or we need the 2D NMR...

At first , it is sufficient to use 1H and 13 C NMR.

It is important to know the different steps of the isolation of your product

(You can transport various solvents if you don 't dry the sample prior to NMR investigation).

NMR, MS or GC-MS need always pure compounds for structure elucidation.

Regards

JRG

Dr. Iqbal Chowdary and Dr. Atta ur Rahman are the only beacons in this aspect but unfortunately their books are not popular outside of pakistan:

1. https://www.elsevier.com/books/solving-problems-with-nmr-spectroscopy/atta-ur-rahman/978-0-12-066320-0

2. https://www.springer.com/gp/book/9780306438974

3. https://www.elsevier.com/books/one-and-two-dimensional-nmr-spectroscopy/rahman/978-0-444-87316-3

I know you already know some thing about NMR. If you dont know please refer the following

• Organic structures from spectra.pdf7.27 MB
• organic structures from spectra-Edition 4-SolutionsManual.pdf
• then you for the following link ,

http://web.mnstate.edu/jasperse/chem365/h%20nmr%20long.pdf

this will help you for interpretation.

How to find the structure will greatly depend on how complicated is your structure, but the general procedure would be the following (after you separate to get a close to pure compound which is also difficult)

1) 1D proton NMR, try to get your multiplicities, integrals and coupling constants from this, also look at your characteristic chemical shifts for different functional groups.

2) 1D Carbon look at chemical shifts, how many different types of carbons do you have in your skeleton, how many kinds of CH, CH2, CH3? Try to make some links from the C's to the protons in the proton NMR

3) optional 1D Dept to pinpoint your odds CH CH3 and evens CH2

4) optional 2D COSY to link your H's in your spin systems

5) 2D HSQC to get your J1 coupling between C and H, try to match up some coupled C and H

6) 2D HMBC to get your J2, J3 coupling between C and H if you can

7) INADEQUTE if you can to get the carbon skeleton

8) NOSY/TOCSY to look at stereochemistry

9) IR to confirm functional groups, MS for molecular weight determination

10) most important if you have some clue where your compound came from or know something about its skeleton, than try to match your chemical shifts and data to known compounds in literature and databases

I am only a beginning student, but this is as far as I understand it, depending on the complexity of the structure it can be very difficult even with all this info

Dear Sasha, your way of identification is good. But my suggestion is first you go for proton NMR and analyse the parameters get out of that. Then you have to take mass spectrometry to identify is it a monomer or polymer , also by looking the fragmentation pattern you can find the rough skeleton. Polymer will show similar proton NMR due to the presence of two or more chemically equivalent protons.

Then you can go for C13APT, it will give idea about all sort of carbon; sp, sp2, sp3 and quarternary. Then go for IR for identifying is there any functional group present in it.

Then hsqc or hmqc .

Then go for hmbc

Then noe for CIS/ trans configuration

Then EXSY NMR for further information about alignment of carbon skeleton.

If it is a polymer, go for NOSY/ TOSY/ ROSEY after identifying the mass using MALDI.

In some cases you have to use Dueteriated acetone/ DMSO to find OH/ NH proton. Otherwise it is difficult to identify it's presence..

Thank you for your suggestions and comments