![]() |
| Goodness, it's just that easy. Photo credit: chembase.com |
- "The procedure for building a structure can be long and complex, if the structure is large and complex, but the commands are simple. We will illustrate by building the structure for 3-ethylpiperidine, which uses the most important commands.
- We begin with the command STRUCTURE. [snip]
- We will then get the prompt ENTER (DIS), GRA, NOD, BON OR ?
- GRA is used for putting in rings or chains. We enter GRA R6, DIS [snip]
- We wish to introduct a two-atom side chain (the Et group), so we enter GRA 3 C2, DIS [snip]
- [a bunch of clarifying text]
- To get 3-ethylpiperidine, the atom in the 5 position must be nitrogen. A C can be changed to another element by using NOD (for node), so we now type NOD 5 N, DIS. This changes C-5 to N-5, giving all the atoms in their final positions.
- However, the structure is still not complete because the bonds have not been specified [snip], so we type BON ALL SE, DIS and we get our final structure in Figure A.1.
- At this point we type END, and get L1 STRUCTURE CREATED.
