|
|
IE |
IE |
EA |
EA |
ω |
ω |
BDE |
BDE |
Protonated |
Protonated |
|
|
|
|
|
|
|
|
R |
R |
12.36 |
12.36 |
2.69 |
2.69 |
2.93 |
2.93 |
86.92 |
86.92 |
dR-6 |
dR-6 |
11.08 |
11.08 |
2.72 |
2.72 |
2.85 |
2.85 |
77.82 |
77.82 |
dR-7 |
dR-7 |
11.08 |
11.08 |
2.72 |
2.72 |
2.85 |
2.85 |
76.62 |
76.62 |
dR-103 |
dR-103 |
11.36 |
11.36 |
3.31 |
3.31 |
3.34 |
3.34 |
84.88 |
84.88 |
dRI
|
dRI
|
12.26 |
12.26 |
2.48 |
2.48 |
2.77 |
2.77 |
86.86 |
86.86 |
dRI-4 |
dRI-4 |
11.93 |
11.93 |
2.19 |
2.19 |
2.56 |
2.56 |
86.83 |
86.83 |
dRI-49 |
dRI-49 |
10.85 |
10.85 |
2.26 |
2.26 |
2.5 |
2.5 |
74.73 |
74.73 |
dRI-97 |
dRI-97 |
12.2 |
12.2 |
2.35 |
2.35 |
2.68 |
2.68 |
86.38 |
86.38 |
dRII
|
dRII
|
12.52 |
12.52 |
3.28 |
3.28 |
3.38 |
3.38 |
86.34 |
86.34 |
dRII-2 |
dRII-2 |
11.99 |
11.99 |
3.28 |
3.28 |
3.34 |
3.34 |
86.34 |
86.34 |
dRII-10 |
dRII-10 |
11.18 |
11.18 |
3.14 |
3.14 |
3.19 |
3.19 |
86.21 |
86.21 |
dRII-22 |
dRII-22 |
11.24 |
11.24 |
3.29 |
3.29 |
3.32 |
3.32 |
67.39 |
67.39 |
Neutral |
Neutral |
|
|
|
|
|
|
|
|
R |
R |
8.70 |
8.70 |
-1.18 |
-1.18 |
0.72 |
0.72 |
78.72 |
78.72 |
dR-6 |
dR-6 |
4.94 |
4.94 |
0.32 |
0.32 |
0.75 |
0.75 |
86.79 |
86.79 |
dR-7 |
dR-7 |
4.96 |
4.96 |
0.14 |
0.14 |
0.67 |
0.67 |
84.37 |
84.37 |
dR-8 |
dR-8 |
6.13 |
6.13 |
-0.64 |
-0.64 |
0.56 |
0.56 |
86.71 |
86.71 |
dR-103 |
dR-103 |
7.29 |
7.29 |
0.60 |
0.60 |
1.16 |
1.16 |
85.73 |
85.73 |
dR-113 |
dR-113 |
5.38 |
5.38 |
-0.01 |
-0.01 |
0.67 |
0.67 |
75.49 |
75.49 |
dRI
|
dRI
|
8.57 |
8.57 |
-1.25 |
-1.25 |
0.68 |
0.68 |
76.82 |
76.82 |
dRI-4 |
dRI-4 |
6.31 |
6.31 |
-0.65 |
-0.65 |
0.58 |
0.58 |
87.62 |
87.62 |
dRI-28 |
dRI-28 |
8.29 |
8.29 |
-0.56 |
-0.56 |
0.84 |
0.84 |
86.21 |
86.21 |
dRI-36 |
dRI-36 |
8.52 |
8.52 |
-0.53 |
-0.53 |
0.88 |
0.88 |
86.17 |
86.17 |
dRI-44 |
dRI-44 |
7.43 |
7.43 |
0.41 |
0.41 |
1.09 |
1.09 |
78.67 |
78.67 |
dRI-49 |
dRI-49 |
4.87 |
4.87 |
-0.12 |
-0.12 |
0.56 |
0.56 |
65.82 |
65.82 |
dRI-84 |
dRI-84 |
7.87 |
7.87 |
-0.60 |
-0.60 |
0.78 |
0.78 |
77.58 |
77.58 |
dRI-97 |
dRI-97 |
6.68 |
6.68 |
0.10 |
0.10 |
0.87 |
0.87 |
86.54 |
86.54 |
dRII
|
dRII
|
8.63 |
8.63 |
-1.36 |
-1.36 |
0.66 |
0.66 |
77.04 |
77.04 |
dRII-2 |
dRII-2 |
8.18 |
8.18 |
-1.33 |
-1.33 |
0.62 |
0.62 |
78.06 |
78.06 |
dRII-10 |
dRII-10 |
7.61 |
7.61 |
-1.26 |
-1.26 |
0.57 |
0.57 |
77.92 |
77.92 |
dRII-22 |
dRII-22 |
5.12 |
5.12 |
0.75 |
0.75 |
0.99 |
0.99 |
54.81 |
54.81 |
Anionic |
Anionic |
|
|
|
|
|
|
|
|
dR-103 |
dR-103 |
4.11 |
4.11 |
-2.95 |
-2.95 |
0.02 |
0.02 |
77.14 |
77.14 |
dR-113 |
dR-113 |
2.50 |
2.50 |
-3.17 |
-3.17 |
0.01 |
0.01 |
75.01 |
75.01 |
dRI-28 |
dRI-28 |
2.69 |
2.69 |
-2.67 |
-2.67 |
0.000 |
0.000 |
85.09 |
85.09 |
dRI-36 |
dRI-36 |
2.62 |
2.62 |
-2.57 |
-2.57 |
0.000 |
0.000 |
86.26 |
86.26 |
dRI-44 |
dRI-44 |
1.79 |
1.79 |
-1.63 |
-1.63 |
0.001 |
0.001 |
78.67 |
78.67 |
dRI-49 |
dRI-49 |
1.24 |
1.24 |
-2.53 |
-2.53 |
0.06 |
0.06 |
85.74 |
85.74 |
dRII-22 |
dRII-22 |
2.06 |
2.06 |
-3.51 |
-3.51 |
0.05 |
0.05 |
77.61 |
77.61 |