13C nuclear magnetic resonance spectroscopy (13C NMR) ()

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, methanol-d4 [47.6 ppm], ppm): δ = 172.5 (Cq, CON), 171.4 (Cq, CON), 171.3 (Cq, CON), 171.1 (Cq, CON), 136.4 (Cq, trp-Car), 136.3 (Cq, N1ph-Car), 135.8 (Cq, N1ph-Car), 128.7 (+, 2 × N1ph-CarH), 128.4 (+, 4 × N1ph-CarH), 128.2 (+, 2 × N1ph-CarH), 127.6 (+, N1ph-CarH), 127.3 (+, N1ph-CarH), 126.5 (+, trp-CarH), 123.8 (Cq, trp-Car), 120.8 (+, trp-CarH), 118.4 (+, trp-CarH), 118.3 (+, trp-CarH), 110.7 (+, trp-CarH), 110.0 (Cq, trp-Car), 57.9 (+, lys-CαH), 53.3 (–, N1ph-CH2), 52.9 (–, COCH2N), 51.2 (–, COCH2N), 50.5 (+, trp-CαH), 46.5 (–, N1ph-CH2), 39.0 (–, lys-CεH2), 32.0 (–, lys-CβH2), 26.8 (–, lys-CδH2), 26.5 (–, trp-CH2), 22.4 (–, lys-CγH2). Additional signals deriving from trifluoroacetic acid: 161.15 (q, J = 35.2 Hz)The NMR spectrum contains multiple signal sets. Chemical shifts of the most prominent isomer are given. Isolated signals from an additional isomer that is represented in about 20% the amount of the dominant isomer: 167.1 (Cq, CON), 166.6 (Cq, CON), 136.5 (Cq, Car), 135.1 (Cq, Car), 134.7 (Cq, Car), 128.6 (+, CarH), 128.3 (+, CarH), 128.2 (+, CarH), 127.8 (+, CarH), 127.7 (+, CarH), 127.4 (+, CarH), 124.7 (Cq, trp-Car), 121.3 (+, CarH), 118.8 (+, CarH), 117.8 (+, CarH), 111.0 (+, CarH), 107.4 (Cq, trp-Car), 56.3 (+, lys-CαH), 48.8 (–, COCH2N), 48.4–46.9 (trp-CarH, COCH2N, 2 × N1ph-CH2), 39.1 (–, lys-CεH2), 30.0 (–, trp-CH2), 26.7 (–, lys-CβH2), 26.6 (–, lys-CδH2), 22.3 (–, lys-CγH2).

本数据集为碳-13核磁共振波谱法（13C nuclear magnetic resonance spectroscopy, 13C NMR）数据集。测试参数如下：13C NMR（125 MHz，以氘代甲醇（methanol-d4）为溶剂，以氘代甲醇的47.6 ppm作为化学位移参照），化学位移以δ（单位：ppm）表示：δ = 172.5 (Cq, CON)、171.4 (Cq, CON)、171.3 (Cq, CON)、171.1 (Cq, CON)、136.4 (Cq, trp-Car)、136.3 (Cq, N1ph-Car)、135.8 (Cq, N1ph-Car)、128.7 (+, 2 × N1ph-CarH)、128.4 (+, 4 × N1ph-CarH)、128.2 (+, 2 × N1ph-CarH)、127.6 (+, N1ph-CarH)、127.3 (+, N1ph-CarH)、126.5 (+, trp-CarH)、123.8 (Cq, trp-Car)、120.8 (+, trp-CarH)、118.4 (+, trp-CarH)、118.3 (+, trp-CarH)、110.7 (+, trp-CarH)、110.0 (Cq, trp-Car)、57.9 (+, lys-CαH)、53.3 (–, N1ph-CH2)、52.9 (–, COCH2N)、51.2 (–, COCH2N)、50.5 (+, trp-CαH)、46.5 (–, N1ph-CH2)、39.0 (–, lys-CεH2)、32.0 (–, lys-CβH2)、26.8 (–, lys-CδH2)、26.5 (–, trp-CH2)、22.4 (–, lys-CγH2)。

另有三氟乙酸（trifluoroacetic acid）产生的额外信号峰：161.15 (q, J = 35.2 Hz)。

本核磁共振波谱包含多组信号峰，此处给出的是主要异构体的化学位移数据。另有一个含量约为主异构体20%的次要异构体，其对应的单独信号峰如下：167.1 (Cq, CON)、166.6 (Cq, CON)、136.5 (Cq, Car)、135.1 (Cq, Car)、134.7 (Cq, Car)、128.6 (+, CarH)、128.3 (+, CarH)、128.2 (+, CarH)、127.8 (+, CarH)、127.7 (+, CarH)、127.4 (+, CarH)、124.7 (Cq, trp-Car)、121.3 (+, CarH)、118.8 (+, CarH)、117.8 (+, CarH)、111.0 (+, CarH)、107.4 (Cq, trp-Car)、56.3 (+, lys-CαH)、48.8 (–, COCH2N)、48.4–46.9 (trp-CarH, COCH2N, 2 × N1ph-CH2)、39.1 (–, lys-CεH2)、30.0 (–, trp-CH2)、26.7 (–, lys-CβH2)、26.6 (–, lys-CδH2)、22.3 (–, lys-CγH2)。