Alis Molekuele Stammsystem optimiert Overlay i1

Differenz der NMR-Shifts

Nr	Sym	Möbius	Hückel	Moebius - Hückel
1	C	127.9264	130.3692	-2.443
2	C	127.9264	123.5438	4.383
3	C	131.7376	134.1395	-2.402
4	C	123.3898	121.4265	1.963
5	C	123.6309	123.089	0.542
6	C	133.4374	130.1893	3.248
7	C	122.4883	123.4374	-0.949
8	C	117.6353	120.1551	-2.520
9	C	126.5713	125.532	1.039
10	C	124.6921	124.1854	0.507
11	C	124.7484	123.2903	1.458
12	C	129.9901	130.4418	-0.452
13	C	123.7945	123.1565	0.638
14	C	116.1534	118.8136	-2.660
15	C	128.4849	130.291	-1.806
16	C	127.6775	125.1207	2.557
17	H	6.638	6.8548	-0.217
18	H	6.7692	6.9909	-0.222
19	H	6.9189	6.8691	0.050
20	H	7.1508	7.3961	-0.245
21	H	7.4798	7.0429	0.437
22	H	6.8254	6.3739	0.452
23	H	6.3696	6.8198	-0.450
24	H	6.4826	7.5022	-1.020
25	H	6.9593	6.8998	0.059
26	H	7.4747	7.3873	0.087
27	H	6.4679	6.4224	0.046
28	C	124.1421	130.3382	-6.196
29	C	120.8714	123.3984	-2.527
30	C	130.0001	134.1906	-4.190
31	C	123.3466	121.4083	1.938
32	C	122.6961	123.1142	-0.418
33	C	131.1463	130.186	0.960
34	C	124.7485	123.393	1.356
35	C	116.0377	120.1011	-4.063
36	C	126.2691	125.5664	0.703
37	C	130.0001	130.2536	-0.254
38	C	116.0377	124.2125	-8.175
39	C	124.7485	123.318	1.431
40	C	131.1463	130.4744	0.672
41	C	122.6961	123.1616	-0.466 
42	C	123.3466	118.8765	4.470
43	C	126.2691	125.1956	1.073
44	H	6.6714	6.8863	-0.215
45	H	6.9002	6.9962	-0.096
46	H	6.9565	6.8714	0.085
47	H	6.9127	7.3986	-0.486
48	H	7.1336	7.0325	0.101
49	H	6.4663	6.3546	0.112
50	H	7.1336	6.8212	0.312
51	H	6.9127	7.4974	-0.585
52	H	6.9565	6.914	0.043
53	H	6.9002	7.3922	-0.492
54	H	6.4663	6.3806	0.086
55	C	117.6353	118.8605	-1.225
56	C	122.4884	123.1942	-0.706
57	C	133.4374	130.4171	3.020
58	C	123.6309	123.2929	0.338
59	C	123.3898	124.1648	-0.775
60	C	131.7376	130.2715	1.466
61	C	126.5713	125.1807	1.391
62	C	116.1534	121.3991	-5.246
63	C	123.7945	123.0724	0.722
64	C	129.9901	130.0759	-0.086
65	C	124.7484	123.5002	1.248
66	C	124.6921	120.165	4.527
67	C	128.4849	134.1633	-5.678
68	C	124.1421	123.4106	0.731
69	C	120.8714	130.3889	-9.518
70	C	127.6775	125.6951	1.982
71	H	7.4798	7.388	0.092
72	H	7.1508	6.9207	0.230
73	H	6.9189	7.5237	-0.605
74	H	6.7692	6.8213	-0.052
75	H	6.8254	6.383	0.442
76	H	7.4747	6.9756	0.499
77	H	6.9593	6.8791	0.080
78	H	6.4826	7.4343	-0.952
79	H	6.3696	7.03	-0.660
80	H	6.3973	6.8718	-0.474
81	H	6.4679	6.3007	0.167
82	H	6.638	6.4942	0.144
83	H	6.3973	6.4747	-0.077
84	H	6.6714	6.4835	0.188