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

== relative Verschiebung (Möbius-Hueckel) ==

{| {{table}} border=1 
| align="center" style="background:#f0f0f0;"|'''Nr'''
| align="center" style="background:#f0f0f0;"|'''Sym'''
| align="center" style="background:#f0f0f0;"|'''Moebius'''
| align="center" style="background:#f0f0f0;"|'''Hueckel'''
| align="center" style="background:#f0f0f0;"|'''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
|}