NMR-SAMS

NMR-SAMS

(NMR-Spectral Assignment Made Simple)

• Designed to work like a human spectroscopist, NMR-SAMS is an excellent tool for structure elucidation of completely unknown or partially-known small molecules (having less than 128 Carbons).
• Input SpecMan-prepared 1D and 2D NMR data (¹H, ¹³C, DEPT, INADEQUATE, COSY, HMQC, HMBC, NOESY, HSQC, TOCSY, and other HETCOR experiments) along with available molecular formula information and structural fragment information from UV and IR methods to generate structures compatible with spectral data.

• Click Here to view the NMR-SAMS Brochure

• NMR-SAMS automatically generates fixed bonds and other building blocks using COSY, Carbon and DEPT/APT information.
• NMR-SAMS is an excellent tool for validating proposed structures, and can also be used to automatically generate resonance assignments of known structures.

• NMR-SAMS generates unique structures when given substantial data, and partial structures when given sparse data.
• NEW! Advanced report generation tools allow the user to copy and paste molecules and assignment tables.
• NEW! Exports structure files (mol, mdl and sdf) with attached assignment tables, and creates spectral correlation tables which can easily be placed into word processing documents for successful report generation.

NMR-SAMS assigns shifts and verifies a proposed structure of Strychnine.

Examples of Structure Elucidation

• The structure elucidation of Cinnamic Ester begins with the analysis of spectral data (¹³C, ¹H, DEPT/APT, HMQC, HMBC, COSY, etc.) in SpecMan. Once peak picking has been performed, the spectral peak lists are imported into NMR-SAMS along with the molecular formula.

• Once in NMR-SAMS, the structural building blocks are created and displayed. Building Blocks from ¹H, ¹³C, DEPT/APT and HMQC are displayed.

• Carbons 14 and 15 are overlapped by symmetry due to aromatic Carbons 6 and 7. NMR-SAMS allows the user to edit the Building Blocks to define the shifts for symmetric atoms.

• NMR-SAMS uses COSY data to generate Bond Constraints on the Building Blocks.

• NMR-SAMS also allows the user to add additional bond constraints based on the user's knowledge.

• NMR-SAMS generates two structures that differ only in the placement of the double bonds in the aromatic ring.

• NMR-SAMS allows the user to export generated structures to SpecMan (1st snapshot) and to renumber the atoms in the structure according to user's requirements (2nd snapshot).

• NMR-SAMS also handles complex molecules and performs partial structure elucidation. In the Taxol molecule (below), NMR-SAMS completes the backbone structure assignments excluding the three phenyl groups (1st snapshot), even though the aromatic region of the phenyl groups was not resolved due to overlap (2nd snapshot).

Applications

• Structure elucidation of fully or partially unknown organic and natural product compounds based on the molecular formula and routine 1D and 2D NMR spectral data.
• Assignment of ¹H, ¹³C chemical shifts and NOE connectivities.
• Verification of proposed chemical structures.
• Enumeration of consitutional isomers from an empirical molecular formula.

Academic Origin

NMR-SAMS (originally known as CISOC-SES) has been developed by Dr. Shengang Yuan, Dr. Chen Peng, and Prof. Chongzhi Zheng at the Shanghai Institue of Organic Chemistry, Chinese Academy of Sciences in 1988-1994. It has been further improved by Dr. Chen Peng in the group of Dr. Geoffrey Bodenhausen in the National High Magnetic Field Laboratory in 1994-1996. NMR-SAMS is exclusively licensed to Spectrum Research, LLC. Title and full ownership rights to the converted/modified NMR-SAMS will remain solely with Spectrum Research, LLC, and NMR-SAMS is asserted to be Spectrum's proprietary information and trade secret.

Hardware Requirements

• Silicon Graphics workstations (Irix 5.x & 6.x)
• Sun Workstations (Solaris 2.5 and above)
• Windows NT 4.x and Windows 95/98/2000/XP.

Click here to download a free, trial version of NMR-SAMS

References

1. C. Peng, S. Yuan, C. Zheng et al., J. Chem. Inf. Comput. Sci., 34, 805(1994) and 814 (1994)
2. C. Peng, S. Yuan, C. Zheng, J. Chem. Inf. Comput. Sci., 35, 539(1995)