ACD/Labs Online (I-Lab)

20 May 2003 -
ACD/I-Lab presents upgrade of predictors and database searches to 7.0 version.

What's new in NMR 7.0

• The size of the internal database is considerably increased and now contains:
  

  CNMR:	over 1,800,000 experimental chemical shifts and 74,000 coupling constants for more than 155,000 structures;
  HNMR:	over 1,320,000 experimental chemical shifts and 380,000 coupling constants for more than 155,000 structures;
  PNMR:	over 25,900 experimental chemical shifts and 15,000 coupling constants for more than 28,800 structures;
  FNMR:	over 27,000 experimental chemical shifts and 17,700 coupling constants for more than 12,600 structures;
  NNMR:	over 17,900 experimental chemical shifts and 4,300 coupling constants for more than 7,700 structures.

• Predict an extended class of compounds for NNMR, FNMR, and PNMR. New incremental scheme makes this possible.

What's new in PhysChem 7.0

• The calculation algorithm is improved for some classes of compounds that substantially increases the accuracy of prediction.
• ACD/pKa Predictor v.7.0 allows to calculate properties for P=S compounds.

What's new in Name 7.0

• Supports an assignment of stereodescriptors to phosphorus, sulfur and arsenic.
• Supports an indication of Z/E configurations of cyclic double bonds for 8-membered rings and more.
• Supports naming of various radicals, anionic and cationic structures previously refused by ACD/Name.
• Includes several improvements in naming of natural and biochemical compounds. It include the following new possibilities:
  • naming of N-glycosides;
  • epoxy- and cyclo-modifications of natural parents;
  • naming of cyclic peptides;

You can test the new capabilities of the coming soon ACD/Labs desktop products right now by performing calculations with I-Lab.

Visit ACD/Labs Online (I-Lab) Now!