NMR shielding on nuclei of intermediaries in gas phase and in solvent water (PCM).

Molecule	Nuclei	Shielding in gas (ppm)	Shielding in water (ppm)	Δσ (ppm)
	12-O	−66.26	−7.82	−58.44
	7-N	−44.26	−46.37	2.11
	10-O	−31.38	21.56	−52.94
	9-H	23.90	22.87	1.03
	5-H	24.68	24.05	0.63
	14-H	24.93	24.46	0.47
	15-H	27.08	26.61	0.47
	11-C	36.18	32.97	3.21
	4-C	48.12	44.99	3.13
	2-C	48.29	48.13	0.16
	3-C	51.00	53.71	−2.71
	1-C	79.01	73.18	5.83
	8-N	85.17	74.69	10.48
	13-N	171.85	165.03	6.82
	6-F	301.55	303.73	−2.18
	6-N	−67.44	−71.64	4.20
	11-O	−64.36	−7.16	−57.20
	9-O	−35.90	16.12	−52.02
	8-H	23.71	22.74	0.97
	5-H	24.62	24.04	0.58
	13-H	24.93	24.46	0.47
	14-H	27.10	26.64	0.46
	10-C	36.37	33.16	3.21
	4-C	48.75	45.66	3.09
	3-C	48.76	51.05	−2.29
	2-C	63.68	63.07	0.61
	1-C	66.99	61.93	5.06
	7-N	80.44	71.40	9.04
	12-N	172.46	165.63	6.83
	15-Cl	708.05	709.13	−1.08
	6-N	−73.15	−78.22	5.07
	11-O	−66.76	−4.09	−62.67
	9-O	−37.07	15.66	−52.73
	8-H	23.61	22.67	0.94
	5-H	24.46	23.91	0.55
	13-H	24.60	24.13	0.47
	14-H	27.06	26.61	0.45
	10-C	37.34	34.27	3.07
	4-C	49.03	45.73	3.30
	3-C	50.48	52.34	−1.86
	1-C	63.45	58.69	4.76
	2-C	65.41	64.33	1.08
	7-N	76.38	67.91	8.47
	12-N	173.11	166.53	6.58
	15-Br	2213.46	2212.032	−1998.57
	10-O	−54.27	−4.43	−49.84
	8-N	−47.51	−46.56	−0.95
	7-N	−29.68	−28.50	−1.18
	5-H	23.62	23.33	0.29
	12-H	24.39	23.98	0.41
	15-H	25.52	25.02	0.50
	13-H	26.83	26.35	0.48
	9-C	36.61	33.93	2.68
	4-C	39.07	38.86	0.21
	2-C	40.63	40.58	0.05
	1-C	62.54	59.77	2.77
	3-C	67.54	68.03	−0.49
	11-N	170.19	163.66	6.53
	14-O	190.07	196.21	−6.14
	6-F	282.12	285.63	−3.51
	6-N	−61.30	−60.84	−0.46
	9-O	−52.74	−3.71	−49.03
	7-N	−41.79	−40.70	−1.09
	5-H	23.57	23.32	0.25
	11-H	24.31	23.91	0.40
	15-H	25.53	25.02	0.51
	12-H	26.84	26.36	0.48
	8-C	36.27	33.62	2.65
	4-C	38.52	38.23	0.29
	2-C	49.23	49.08	0.15
	1-C	51.29	49.11	2.18
	3-C	65.03	65.38	−0.35
	10-N	169.91	163.55	6.36
	14-O	189.35	195.18	−5.83
	13-Cl	686.88	689.91	−3.03
	6-N	−67.78	−67.52	−0.26
	9-O	−52.47	−3.52	−48.95
	7-N	−41.34	−40.11	−1.23
	5-H	23.43	23.20	0.23
	11-H	24.30	23.89	0.41
	15-H	25.56	25.04	0.52
	12-H	26.83	26.36	0.47
	8-C	36.39	33.75	2.64
	4-C	37.97	37.70	0.27
	2-C	48.40	48.12	0.28
	1-C	48.60	46.62	1.98
	3-C	63.70	64.03	−0.33
	10-N	170.51	164.07	6.44
	14-O	189.30	195.14	−5.84
	13-Br	2182.22	2185.65	−3.43