G (32—

A DENDRAL PRIMER

Rules for reading DENDRAI sre very simple and can he applied directly to

aa

writing formulas. To be sure these are in canonical form, however, additional
rules must be observed which can be implemented elticr by a trained analyst
or the comouter. Vernacular forus ere unambiguous, but generally not unique.

The principal conventions fur unringed structures are, besides the

familiar atoms:

ve
A... RC A a Liakis)
C
A
-A B < Leading Link
A
of x Repeat
“A
Y C7 Cavbe yl
OQ
QO
“a.
G -c~ Aceto
“cn
integers, e.g., 3 c.c.c Aikyl

A SUMMARY OF FORMAL DENDRAL

 

H's: sheink rings to atoms.

3. Count skeletal atans.
4, Identify central apex (unique point of divicion or central branching).
5. List attached radicals in dictionary order.
6. Dissect each radical, nede by node, according to the same rules.
Note repeats and use "," notation.

7. Replace strings representing alkyl, carboxy, and aceto radicals

by integers, "Y"' and "G", respectively.
ELEMENT‘RY EXAMPLES OF DETCRAL

 

CARONTCAL VERNRACTLAT
coMPoUND £eeLuTon PROPER DENDRAL
oO
Ethanol CL C.0,0 c..0 C
er 2,0
O.?
C..G
Methanol 2 C C.0 .c O
~.
0
_o
Propansl Cc 3.0 .C.0 2
< 0.3
~¢ c..20
~~,
C
C--6
Ethyl Ether 0” 2.0.2 0.,2
Sc-c C..0 0.2
0..22
ve
Acetic Acid cc c.Y cy
~Q 0.G
vf
Butyric Acid CL AF Y 3
gL ~o O.6:.92
“c-c-Cc 0.6.2
0 C..27
Cc oo
Propyl Formate a~ c:.00.3 .0.C:0 3
< 3.0.C:0
CCC 0:C.0.3
Ethyl Acetate pOTOHE 2.9.G .0.2 G
QQ Zo 0..2G6
ong
Cc
Glycol c--0 0.6.C.6 ȣ.0
x C..0C.G
co 40 6.06.0
cy
Acetyl urea NC ON N.C:.0N.G N..C*.0N G
C
“e
oO
ZAC
t-Butanol c ce 0.0.,,C C..,,0C
Né C.C..,0CC