disubstituted Pyridines

Compound Atom No. exp. Pyridine
Increments
Arosim without
Correction
Arosim with
Correction
ChemWindow Specal C-Spec 2
(calc)+
C-Spec 2
(pcalc)++
g- NMR Hyper- NMR
A*
Hyper- NMR
B**
Hyper- NMR
C***
Hyper- NMR
D****
CNMR
[Picture] 2 149.4 151.8
2.4
156.6
7.2
154.4
5.0
151.8
2.4
148.4
1.0
135.2
14.2
156.5
7.1
151.8
2.4
192.4
43.0
183.4
34.0
190.8
41.4
179.9
30.5
148.4
1.0
3 130.8 132.5
1.7
130.5
0.3
128.3
2.5
132.5
1.7
129.9
0.9
135.2
4.4
130.3
0.5
132.5
1.7
151.1
20.3
139.7
8.9
149.9
19.1
136.9
6.1
129.9
0.9
4 138.9 138.8
0.1
137.8
1.1
138.2
0.7
138.8
0.1
137.9
1.0
130.3
8.6
137.5
1.4
138.8
0.1
131.6
7.3
111.6
27.3
135.4
3.5
114.7
24.2
138.0
0.9
5 123.4 123.1
0.3
123.3
0.1
123.3
0.1
123.1
0.3
122.5
0.9
128.0
4.6
123.1
0.3
123.1
0.3
131.8
8.4
110.4
13.0
134.6
11.2
112.4
11.0
122.6
0.8
6 147.4 149.0
1.6
149.4
2.0
149.3
1.9
149.0
1.6
146.4
1.0
128.0
19.4
149.3
1.9
149.0
1.6
173.1
25.7
155.0
7.6
174.7
27.3
154.8
7.4
146.4
1.0
[Picture] 2 153.6 No NO2- Increment 163.2
9.6
167.7
14.1
156.2
2.6
156.0
2.4
141.8
11.8
163.1
9.5
161.1
7.5
163.2
9.6
149.0
4.6
170.7
17.1
156.5
2.9
153.1
0.5
3 128.3 130.3
2.0
126.2
2.1
128.8
0.5
154.0
25.7
135.0
6.7
130.1
1.8
108.9
19.4
195.4
67.1
181.1
52.8
189.9
61.6
173.5
45.2
133.7
5.4
4 135.3 131.9
3.4
132.8
2.5
133.1
2.2
134.8
0.5
125.4
10.9
131.6
3.7
138.0
2.7
119.5
15.8
99.9
35.4
126.3
9.0
106.4
28.9
133.9
1.4
5 113.6 114.7
1.1
114.3
0.7
113.9
0.3
117.5
3.9
119.4
5.8
114.5
0.9
113.0
0.6
124.4
10.8
101.0
12.6
130.0
16.4
105.9
7.7
111.6
2.0
6 155.8 156.8
1.0
156.8
1.0
155.0
0.8
112.8
43.0
135.4
20.4
156.7
0.9
148.9
6.9
184.4
28.6
168.5
12.7
187.1
31.3
170.2
14.4
155.0
0.8
[Picture] 2 143.5 No NO2 Increment 151.3
7.8
148.0
4.5
147.2
3.7
144.7
1.2
129.9
13.6
151.2
7.7
152.1
8.6
185.8
42.3
177.5
34.0
183.0
39.5
175.5
32.0
144.7
1.2
3 144.9 144.1
0.8
142.9
2.0
144.2
0.7
141.5
3.4
148.8
3.9
143.9
1.0
124.3
20.6
171.7
26.8
159.2
14.3
179.3
34.4
166.2
21.3
140.8
4.1
4 134.4 132.5
1.9
133.1
1.3
134.1
0.3
134.2
0.8
125.0
9.4
132.2
2.2
139.0
4.6
124.4
10.0
105.3
29.1
127.3
7.1
107.5
26.9
133.3
1.1
5 123.3 122.8
0.5
122.8
0.5
123.3
0.0
124.4
1.1
127.5
4.2
122.6
0.7
122.4
0.9
130.5
7.2
109.1
14.2
134.1
10.8
111.9
11.4
122.4
0.9
6 152.6 157.4
4.8
154.8
2.2
156.5
3.9
153.0
0.4
136.0
16.6
157.3
4.7
150.4
2.2
178.4
25.8
168.5
15.9
181.0
28.4
163.5
10.9
151.2
1.4
[Picture] 2 158.9 161.9
2.7
168.0
9.1
168.0
9.1
161.6
2.7
158.8
0.1
146.6
12.3
167.9
9.0
161.0
2.1
182.5
23.6
165.4
6.5
184.5
25.6
166.7
7.8
158.2
0.7
3 109.1 109.7
0.0
111.1
2.0
111.1
2.0
109.7
0.6
107.9
1.2
115.8
6.7
110.9
1.8
108.5
0.6
129.3
20.2
103.8
5.3
136.5
27.4
110.3
1.2
108.2
0.9
4 148.9 148.8
0.1
146.0
2.9
146.0
2.9
148.8
0.1
150.0
1.1
138.5
10.4
145.7
3.2
155.0
6.1
139.3
9.6
121.0
27.9
144.9
4.0
126.3
22.6
146.7
2.2
5 115.6 113.8
1.8
114.5
1.1
114.5
1.1
113.8
1.8
122.3
6.7
119.2
3.6
114.3
1.3
112.6
3.0
130.4
14.8
105.3
10.3
136.5
20.9
110.8
4.8
119.6
4.0
6 147.8 149.4
1.6
150.6
2.8
150.6
2.8
149.4
1.6
149.4
1.6
129.2
18.6
150.2
2.4
148.8
1.0
174.1
26.3
154.7
6.9
177.9
30.1
157.5
9.7
145.5
2.3
[Picture] 2 157.0 159.7
2.7
166.2
9.2
166.2
9.2
159.7
2.7
161.2
4.2
144.8
12.2
166.1
9.1
159.7
2.7
182.7
25.7
165.9
8.9
183.7
26.7
165.8
8.8
161.4
4.4
3 109.6 109.6
0.0
111.8
2.2
111.8
2.2
109.6
0.0
111.3
1.7
116.5
6.9
111.6
2.0
109.6
0.0
130.8
21.2
107.9
1.7
135.2
25.6
111.8
2.2
110.9
1.3
4 137.7 137.8
0.1
137.2
0.5
137.2
0.5
137.8
0.1
136.2
1.5
129.7
8.0
136.9
0.8
137.8
0.1
128.9
8.8
107.9
29.8
144.9
7.2
114.4
23.3
138.0
0.3
5 121.1 121.2
0.1
120.1
1.0
120.1
1.0
121.2
0.1
118.9
2.2
124.8
3.7
119.9
1.2
121.2
0.1
158.1
37.0
145.7
24.6
136.5
15.4
133.6
12.5
123.6
2.5
6 146.6 148.6
2.0
151.1
4.5
151.1
4.5
148.6
2.0
146.5
0.1
129.7
16.9
151.0
4.4
148.6
2.0
167.1
20.5
147.7
1.1
177.9
31.3
153.4
6.8
144.2
2.4
[Picture] 2 157.5 161.4
3.9
167.0
9.5
167.0
9.5
163.3
5.8
161.2
3.7
145.6
11.9
166.9
9.4
161.4
3.9
No Calculations possible 162.0
4.5
3 111.0 111.3
0.3
112.0
1.0
112.0
1.0
111.1
0.1
114.9
3.9
116.7
5.7
111.8
0.8
111.3
0.3
110.9
0.1
4 145.5 147.1
1.6
145.7
0.2
145.7
0.2
132.2
13.3
145.7
0.2
138.2
7.3
145.4
0.1
147.1
1.6
143.2
2.3
5 78.0 84.6
6.6
79.7
1.7
79.7
1.7
113.1
35.1
88.8
10.8
84.4
6.4
79.5
1.5
84.6
6.6
85.1
7.1
6 153.9 156.0
2.1
159.6
5.7
159.6
5.7
143.1
10.8
154.6
0.7
138.2
15.7
159.5
5.6
156.0
2.1
153.2
0.7
[Picture] 2 157.0 158.8
1.8
165.1
8.1
165.1
8.1
158.8
1.8
161.9
4.9
143.7
13.3
165.0
8.0
158.4
1.4
182.7
25.7
164.0
7.0
183.4
26.4
163.6
6.6
162.5
5.5
3 108.5 108.1
0.4
110.3
1.8
110.3
1.8
108.1
0.4
107.5
1.0
115.0
6.5
110.1
1.6
108.5
0.0
128.1
19.6
104.2
4.3
135.8
27.3
111.6
3.1
107.9
0.6
4 138.7 138.2
0.5
137.5
1.2
137.5
1.2
138.2
0.5
138.6
0.1
130.0
8.7
137.2
1.5
137.4
1.3
132.4
6.3
109.0
29.7
138.3
0.4
114.0
24.7
134.6
4.1
5 122.5 122.0
0.5
123.0
0.5
123.0
0.5
122.0
0.5
129.6
7.1
127.7
5.2
122.8
0.3
128.5
6.0
136.7
14.2
116.4
6.1
142.8
20.3
122.2
0.3
127.0
4.5
6 147.5 150.2
2.7
151.4
3.9
151.4
3.9
150.2
2.7
147.3
0.2
130.0
17.5
151.3
3.8
148.5
1.0
174.5
27.0
152.7
5.2
176.9
29.4
153.9
6.4
148.7
1.2
[Picture] 2 157.3 No Increments for NO2 174.2
16.9
174.2
16.9
167.2
9.9
161.2
3.9
152.8
4.5
174.4
17.1
161.1
3.8
184.1
26.8
171.0
13.7
189.6
32.3
175.8
18.5
155.4
1.9
3 125.0 111.3
13.7
111.3
13.7
109.8
15.2
107.4
17.6
116.0
9.0
111.1
13.9
108.9
16.1
121.6
3.4
97.9
27.1
128.9
3.9
104.5
20.5
121.6
3.4
4 133.8 131.9
1.9
131.9
1.9
133.1.
0.7
131.4
2.4
124.4
9.4
131.6
2.2
138.0
4.2
119.4
14.4
99.7
34.1
126.3
7.5
106.3
27.5
132.8
1.0
5 143.5 133.7
9.8
133.7
9.8
132.9
10.6
134.2
9.3
138.4
5.1
133.5
10.0
113.0
30.5
189.6
46.1
175.6
32.1
185.1
41.6
169.3
25.8
142.9
0.6
6 145.6 145.8
0.2
145.8
0.2
144.0
1.6
146.7
1.1
124.4
21.2
145.7
0.1
148.9
3.3
158.1
12.5
140.4
5.2
164.3
18.7
146.1
0.5
146.0
0.4
[Picture] 2 139.7 141.7
2.0
142.2
2.5
142.2
2.5
148.5
8.8
141.1
1.4
120.8
142.1
141.7
No Calculations possible! 141.6
1.9
3 129.1 129.1
0.0
128.4
0.7
128.4
0.7
118.5
10.6
128.6
0.5
133.1
4.0
128.2.
0.9
129.1
0.0
129.2
0.1
4 138.4 138.8
0.4
138.0
0.4
138.0
0.4
137.7
0.7
136.0
2.4
130.5
7.9
137.7
0.7
138.8
0.4
136.4
2.0
5 131.8 131.3
0.5
128.5
3.3
128.5
3.3
134.0
2.2
125.5
6.3
133.2
1.4
128.3
3.5
131.3
0.5
129.6
2.2
6 149.1 150.8
1.7
151.9
2.8
151.9
2.8
151.7
2.6
147.7
1.7
130.5
18.6
151.8
2.7
150.9
1.8
143.8
5.3
[Picture] 2 139.1 140.8
1.7
141.1
2.0
141.1
2.0
147.6
8.5
141.2
2.1
119.7
19.4
141.0
1.9
140.4
1.3
No Calculations possible! 141.3
2.2
3 127.6 127.6
0.0
126.9
0.7
126.9
0.7
117.0
10.6
128.6
1.0
131.6
4.0
152.1
24.5
128.0
0.4
128.7
1.1
4 139.5 139.2
0.3
138.3
1.2
138.3
1.2
138.1
1.4
138.2
1.3
130.8
8.7
126.7
12.8
138.4
1.1
134.8
4.7
5 132.6 132.1
0.5
131.4
1.2
131.4
1.2
134.8
2.2
132.6
0.0
136.1
3.5
138.0
5.4
138.6
6.0
130.4
2.2
6 150.6 152.5
1.9
152.2
1.6
152.2
1.6
153.3
2.7
151.8
1.2
130.8
19.8
131.2
19.4
150.8
0.2
149.9
0.7
[Picture] 2 140.5 142.2
1.7
142.5
2.0
142.5
2.0
152.1
11.6
141.1
0.6
121.1
19.4
142.4
1.9
142.2
1.7
No Calculations possible! 142.7
2.2
3 129.6 129.6
0.0
128.6
1.0
128.6
1.0
120.0
9.6
128.6
1.0
133.3
3.7
128.4
128.4
129.6
129.6
129.6
0.0
4 141.2 141.9
0.7
140.8
0.4
140.8
0.4
132.1
9.1
136.6
4.6
133.3
7.9
140.5
0.7
141.9
0.7
137.1
4.1
5 120.1 120.5
0.4
116.4
3.7
116.4
3.7
125.9
5.8
122.6
2.5
121.1
1.0
116.2
3.9
120.5
0.4
117.7
2.4
6 151.3 153.3
2.0
154.7
3.4
154.7
3.4
146.2
5.1
148.9
2.4
133.3
18.0
154.6
3.3
153.3
2.0
149.5
1.8
[Picture] 2 164.3 163.9
0.4
174.9
10.6
174.9
10.6
163.9
0.4
161.9
2.7
153.5
10.8
174.8
10.5
148.4
15.9
207.7
43.4
198.8
34.5
209.3
45.0
198.2
33.9
161.2
3.1
3 121.1 120.8
0.3
112.4
8.7
112.4
8.7
120.8
0.3
119.7
1.4
117.1
4.0
112.2
8.9
124.3
3.2
128.6
7.5
107.0
14.1
133.7
12.6
111.6
9.5
114.0
7.1
4 132.9 134.6
1.7
137.8
4.9
137.8
4.9
134.6
1.7
135.3
2.4
130.3
2.6
137.5
4.6
135.5
2.6
130.7
2.2
110.6
22.3
137.3
4.4
116.7
16.2
138.8
5.9
5 114.3 114.9
0.6
122.7
8.4
122.7
8.4
114.9
0.6
112.7
1.6
127.4
13.1
122.5
8.2
131.8
17.5
159.2
44.9
146.7
32.4
148.6
34.3
134.0
19.7
125.6
11.3
6 142.8 141.3
1.5
151.7
8.9
151.7
8.9
141.3
1.5
141.0
1.8
130.3
12.5
151.6
8.8
149.5
6.7
167.6
24.8
148.7
5.9
173.5
30.7
154.1
11.3
142.2
0.6
[Picture] 2 158.2 160.7
2.5
168.0
9.8
168.0
9.8
160.7
2.5
158.7
0.5
146.6
167.9
160.4
182.3
165.3
184.6
166.9
8.7
158.7
0.5
3 105.2 105.9
0.7
107.4
2.2
107.4
2.2
105.9
0.7
105.6
0.4
112.1
6.9
107.2
2.0
106.0
0.8
127.4
22.2
102.7
2.5
134.0
28.8
108.5
3.3
107.4
2.2
4 138.2 138.2
0.0
136.7
1.5
136.7
1.5
138.2
0.0
137.9
0.3
129.2
9.0
136.4
1.8
138.4
0.2
132.1
6.1
110.6
27.6
138.5
0.3
116.4
21.8
137.9
0.3
5 113.2 112.4
0.8
114.5
1.3
114.5
1.3
112.4
0.8
118.7
5.5
119.2
6.0
114.3
1.1
111.2
2.0
128.2
15.0
103.0
10.2
134.8
21.6
108.9
4.3
117.6
4.4
6 156.9 157.7
0.8
159.9
3.0
159.9
3.0
157.7
0.8
156.4
0.5
138.2
18.7
159.8
2.9
162.5
5.6
182.0
25.1
166.1
9.2
186.2
29.3
169.2
12.3
156.4
0.5
[Picture] 2 150.7 152.7
2.0
157.6
6.9
157.6
2.0
152.7
2.0
150.6
0.1
136.2
14.5
157.5
6.8
152.7
2.0
193.1
42.4
185.6
34.9
193.0
42.3
182.5
31.8
150.5
0.2
3 123.0 123.1
0.1
122.3
0.7
122.3
0.7
123.1
0.1
122.9
0.1
127.0
122.1
123.1
127.4
106.1
133.7
111.7
11.3
123.7
0.7
4 140.9 142.3
1.4
138.8
2.1
138.8
2.1
142.3
1.4
140.9
0.0
131.3
9.6
138.5
2.4
142.3
1.4
135.8
5.1
116.5
24.4
137.2
3.7
116.6
24.3
141.0
0.1
5 123.0 123.1
0.1
122.3
0.7
122.3
0.7
123.1
0.1
122.9
0.1
127.0
4.0
122.1
0.9
123.1
0.1
127.4
4.4
106.1
16.9
133.1
10.7
111.7
11.3
123.7
0.7
6 150.7 152.7
2.0
157.6
6.9
157.6
6.9
152.7
2.0
150.6
0.1
136.2
14.5
157.5
6.8
152.7
2.0
193.1
42.4
185.6
34.9
193.0
42.3
182.5
31.8
150.5
0.2
[Picture] 2 157.8 160.2
2.4
168.9
11.1
168.9
11.1
160.2
2.4
161.1
3.3
147.5
10.3
168.8
11.0
160.2
2.4
181.7
23.9
166.3
8.5
186.7
28.9
170.6
12.8
152.4
5.4
3 97.9 98.3
0.4
100.4
2.5
100.4
2.5
98.3
0.4
98.5
0.6
105.1
7.2
100.2
2.3
98.3
0.4
125.1
27.2
99.4
1.5
131.7
33.8
105.6
7.7
101.3
3.4
4 139.8 140.3
0.5
137.6
2.2
137.6
2.2
140.3
0.5
141.2
1.4
130.1
9.7
137.3
2.5
140.3
0.5
133.2
6.6
112.4
27.4
139.8
0.0
118.4
21.4
138.8
1.0
5 97.9 98.3
0.4
100.4
2.5
100.4
2.5
98.3
0.4
98.5
0.6
105.1
7.2
100.2
2.3
98.3
0.4
125.1
27.2
99.4
1.5
131.7
33.8
105.6
7.7
101.3
3.4
6 157.8 160.2
2.4
168.9
11.1
168.9
11.1
160.2
2.4
161.1
3.3
147.5
10.3
168.8
11.0
160.2
2.4
181.7
23.9
166.3
8.5
186.7
28.9
170.6
12.8
152.4
5.4
[Picture] 2 149.2 148.1
1.1
151.5
2.3
151.5
2.3
146.2
3.0
148.9
0.3
130.1
19.1
151.4
2.2
151.0
1.8
No Calculations possible ! 149.0
0.2
3 120.5 122.2
1.7
119.6
0.9
119.6
0.9
125.9
5.4
127.1
6.6
124.3
3.8
119.4
1.1
122.2
1.7
124.2
3.7
4 141.0 141.5
0.5
142.4
1.4
142.4
1.4
124.1
16.9
132.9
8.1
134.9
6.1
142.1
1.1
141.2
0.2
139.3
1.7
5 120.5 122.2
1.7
119.6
0.9
119.6
0.9
125.9
5.4
127.1
6.6
124.3
3.8
119.4
1.1
122.0
1.5
124.2
3.7
6 149.2 148.1
1.1
151.5
2.3
151.5
2.3
146.2
3.0
148.9
0.3
130.1
19.1
151.4
2.2
151.0
1.8
149.0
0.2
averaged error 1.2 4.1 3.7 3.6 3.1 9.9 4.4 3.4 21.4 17.2 22.7 15.1 2.3
Compound Atom No. exp. Pyridine
Increments
Arosim without
Correction
Arosim with
Correction
ChemWindow Specal C-Spec 2
(calc)+
C-Spec 2
(pcalc)++
g- NMR Hyper- NMR
A*
Hyper- NMR
B**
Hyper- NMR
C***
Hyper- NMR
D****
CNMR

+normal calculation mode
++pyridine als parent structure for calculation
*TINDO/2 without 3 Center Integrals
**TINDO/2 with 3 Center Integrals
***TINDO/1 without 3 Center Integrals
****TINDO/1 with 3 Center Integrals