Alis Molekuele Stammsystem optimiert NMR-Overlay (n1, i1)

relative Verschiebung (Möbius-Hueckel)

Nr	Sym	Moebius	Hueckel	Delta
1	C	127.9264	130.3692	-2.4428
2	C	127.9264	123.5438	4.3826
3	C	131.7376	134.1395	-2.4019
4	C	123.3898	121.4265	1.9633
5	C	123.6309	123.089	0.5419
6	C	133.4374	130.1893	3.2481
7	C	122.4883	123.4374	-0.9491
8	C	117.6353	120.1551	-2.5198
9	C	126.5713	125.532	1.0393
10	C	124.6921	124.1854	0.5067
11	C	124.7484	123.2903	1.4581
12	C	129.9901	130.4418	-0.4517
13	C	123.7945	123.1565	0.6380
14	C	116.1534	118.8136	-2.6602
15	C	128.4849	130.291	-1.8061
16	C	127.6775	125.1207	2.5568
17	H	6.638	6.8548	-0.2168
18	H	6.7692	6.9909	-0.2217
19	H	6.9189	6.8691	0.0498
20	H	7.1508	7.3961	-0.2453
21	H	7.4798	7.0429	0.4369
22	H	6.8254	6.3739	0.4515
23	H	6.3696	6.8198	-0.4502
24	H	6.4826	7.5022	-1.0196
25	H	6.9593	6.8998	0.0595
26	H	7.4747	7.3873	0.0874
27	H	6.4679	6.4224	0.0455
28	C	124.1421	130.3382	-6.1961
29	C	120.8714	123.3984	-2.5270
30	C	130.0001	134.1906	-4.1905
31	C	123.3466	121.4083	1.9383
32	C	122.6961	123.1142	-0.4181
33	C	131.1463	130.186	0.9603
34	C	124.7485	123.393	1.3555
35	C	116.0377	120.1011	-4.0634
36	C	126.2691	125.5664	0.7027
37	C	130.0001	130.2536	-0.2535
38	C	116.0377	124.2125	-8.1748
39	C	124.7485	123.318	1.4305
40	C	131.1463	130.4744	0.6719
41	C	122.6961	123.1616	-0.4655
42	C	123.3466	118.8765	4.4701
43	C	126.2691	125.1956	1.0735
44	H	6.6714	6.8863	-0.2149
45	H	6.9002	6.9962	-0.0960
46	H	6.9565	6.8714	0.0851
47	H	6.9127	7.3986	-0.4859
48	H	7.1336	7.0325	0.1011
49	H	6.4663	6.3546	0.1117
50	H	7.1336	6.8212	0.3124
51	H	6.9127	7.4974	-0.5847
52	H	6.9565	6.914	0.0425
53	H	6.9002	7.3922	-0.4920
54	H	6.4663	6.3806	0.0857
55	C	117.6353	118.8605	-1.2252
56	C	122.4884	123.1942	-0.7058
57	C	133.4374	130.4171	3.0203
58	C	123.6309	123.2929	0.3380
59	C	123.3898	124.1648	-0.7750
60	C	131.7376	130.2715	1.4661
61	C	126.5713	125.1807	1.3906
62	C	116.1534	121.3991	-5.2457
63	C	123.7945	123.0724	0.7221
64	C	129.9901	130.0759	-0.0858
65	C	124.7484	123.5002	1.2482
66	C	124.6921	120.165	4.5271
67	C	128.4849	134.1633	-5.6784
68	C	124.1421	123.4106	0.7315
69	C	120.8714	130.3889	-9.5175
70	C	127.6775	125.6951	1.9824
71	H	7.4798	7.388	0.0918
72	H	7.1508	6.9207	0.2301
73	H	6.9189	7.5237	-0.6048
74	H	6.7692	6.8213	-0.0521
75	H	6.8254	6.383	0.4424
76	H	7.4747	6.9756	0.4991
77	H	6.9593	6.8791	0.0802
78	H	6.4826	7.4343	-0.9517
79	H	6.3696	7.03	-0.6604
80	H	6.3973	6.8718	-0.4745
81	H	6.4679	6.3007	0.1672
82	H	6.638	6.4942	0.1438
83	H	6.3973	6.4747	-0.0774
84	H	6.6714	6.4835	0.1879