Table 2.

The calculated ¹³C NMR chemical shifts of compound 1.

no.	δ exp	δ calc	δ scalc	δ mcalc	δ mscalc	no.	δ exp	δ calc	δ scalc	δ mcalc	δ mscalc
1	128.2	135.0	128.5	132.0	127.3	12	24.5	25.9	22.4	25.9	22.0
2	139.0	145.1	138.3	144.5	139.7	13	24.5	25.8	22.3	25.9	21.9
3	123.5	130.1	123.7	128.8	124.2	14	13.3	15.2	11.9	14.8	10.9
4	149.3	160.7	153.4	158.5	153.7	15	29.7	32.7	29.0	32.1	28.0
5	133.4	140.4	133.7	135.3	130.6	16	149.4	160.1	152.9	145.2	140.5
6	137.1	145.5	138.7	143.1	138.4	2′	172.3	170.9	163.4	163.1	158.2
7	146.8	157.2	150.0	152.1	147.3	3′	118.0	123.8	117.6	126.8	122.2
8	134.8	140.7	134.0	140.9	136.2	4′	24.7	28.5	24.9	29.5	25.5
9	142.8	151.3	144.3	147.8	143.1	5′	20.4	24.4	20.9	25.5	21.6
10	141.0	150.3	143.3	146.2	141.4	6′	42.9	45.2	41.1	53.4	49.3
11	38.2	46.0	41.9	46.0	41.9	7′	163.9	165.4	158.1	172.3	167.4

δ _calc: unscaled chemical shifts of inner salt structure relative to TMS at the same level of theory.

δ _scalc: calculated chemical shifts of inner salt structure after linear scaling.

δ _mcalc: unscaled chemical shifts of non-ionized structure relative to TMS at the same level of theory.

δ _mscalc: calculated chemical shifts of non-ionized structure after linear scaling.