13
C
N
M
R
S
hift
Prediction
Calculate 13C chemical shifts from Smiles Input
Help
Help for Smiles Input:
-
You can input your structure in Smiles format or use the Marvin Sketch application.
- The atom numbering is from left-to-right as listed in the input
Smiles string.
- Examples of Smiles strings:
- 2-Butene: CC=CC
- Ethanol: CCO
- tert-butyl alcohol: CC(C)(C)O
- Cyclohexanol: C1CCCCC1O
- Toluene: c1ccccc1C or C1=CC=CC=C1C
- Acetic acid: CC(=O)O
- Acetamide: CC(=O)N
- Methyl-tert-butyl ether: CC(C)(C)OC
- Nitrobenzene: c1ccccc1[N+](=O)[O-]
- Guanine: Nc2nc1[nH]cnc1c(=O)[nH]2
- Progesterone: CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
-
See the
Smiles Tutorial at Daylight Chemical Information Systems, Inc.
-
Stereo chemistry isn't implemented, sorry. (e.g. @ is not allowed).
Reference:
B. Shoulders, S. C. Welch, "A Very Brief, Rapid, Simple, and Unified Method for
Estimating Carbon-13 NMR Chemical Shifts," J. Chem. Ed., 1987,
64(11), 915-918.
Thanks to
ChemAxon
for the use of their MarvinSketch and MarvinView applets.
Colby Physical Chemistry Home Page
Colby Chemistry Home Page
Colby College Chemistry, T. W. Shattuck, 1/6/06