Novatia : NMR Spin Systems and Shifts from SMILES

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NMR Spin Systems and Shifts from SMILES

Novatia is pleased to offer a demonstration of our ¹H NMR Spin System & Chemical Shift Software. On this page, you can test the core technology used in our upcoming high throughput NMR structure confirmation application called Automated Structure Elucidator (ASE). ASE is designed for high throughput routine confirmation of typical organic molecules by NMR where you need a simple and rapid answer to the question "did I make, isolate, prepare the molecule I wanted?".

Some of the features of the Prediction Tool for ASE include:

Prediction of ¹H NMR spin systems from SMILES strings.
Estimation of ¹H NMR chemical shifts from SMILES strings.
Accessiblility as a web service (via an XML-RPC API).

Just type or paste a SMILES string in the form below and click the button. If you don't have a SMILES string, copy and paste the SMILES for Brucine listed below.

Give it a try and let us know what you think or contact us to find out more about this tool and our ASE NMR application package for high throughput structure confirmation by NMR.

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5/9/08; 4:35:55 PM.

Paste SMILES String

Instructions:
Paste a SMILES string into the text box on the left and click the ASE Prediction button. The NMR spin systems for the molecule and chemical shift range of each proton will be returned. The atom number is based on heavy atoms in the SMILES string.

Brucine SMILES:
COC1=C(OC)C=C(N3C6C2C4C(CN(CC6)CC45)=CCOC2CC3)C5=C1

Disclaimer:
Although this software has been tested, Novatia makes to warranty or claims to the accuracy or validity of the results returned. Furthermore, there is no error checking for valid SMILES so if you don't get a web page back in a few seconds, cancel the page load in your browser and check your SMILES string.

Note: The ASE Prediction provides estimates of ¹H chemical shifts in the form of ranges. The rationale for ASE Prediction is to serve as a prediction tool that can be integrated into larger automated structure confirmation applications by NMR: current commercial and academic offerings lack this important functionality. Novatia believes that this is the first such tool for NMR and are are actively working to develop addtional tools that can be used to assemble larger instrumental analytical functions.