3-甲基-2-氧代戊酸钙水合物(66393-67-7)核磁图(13CNMR)
分子式:C12H18CaO6
分子量: 298.35
InChI:InChI=1S/2C6H10O3.Ca/c2*1-3-4(2)5(7)6(8)9;/h2*4H,3H2,1-2H3,(H,8,9);/q;;+2/p-2
InChIKey: PTFSVYLXDCGPFY-UHFFFAOYSA-L
Smiles:C(=O)(C(C)CC)C(=O)O[Ca]OC(=O)C(=O)C(C)CC
400 MHz in DMSO-d6
90 MHz in D2O
-
| 1H NMR |
399.65 MHz |
| C12 H18 Ca O6
|
0.039 g : 0.5 ml DMSO-d6
|
| calcium 3-methyl-2-oxovalerate
|
 |
Assign. Shift(ppm)
A 2.855
B *1 1.642
C *1 1.306
D 0.981
E 0.827
J(A,B)=6.4HZ
J(A,C)=6.8HZ
J(A,D)=7.0HZ
J(B,C)=-13.6HZ
J(B,E)=7.5HZ
J(C,E)=7.5HZ
90MHZ : HSP-05-547
|
Hz ppm Int.
1151.25 2.881 78
1144.41 2.864 138
1138.06 2.848 135
1131.23 2.831 81
670.53 1.678 58
664.43 1.663 80
663.09 1.660 69
656.98 1.644 126
650.88 1.629 77
649.54 1.626 94
643.43 1.610 69
535.64 1.341 73
528.44 1.323 111
521.36 1.305 100
514.77 1.289 94
507.69 1.271 65
395.51 0.990 1000
388.55 0.973 970
338.01 0.846 473
330.57 0.828 937
323.12 0.809 411
-
| 1H NMR |
89.56 MHz |
| C12 H18 Ca O6
|
0.042 g : 0.5 ml D2O
|
| calcium 3-methyl-2-oxovalerate
|
|
Assign. Shift(ppm)
A 2.95
B *1 1.63
C *1 1.40
D 1.104
E 0.90
400MHZ : HSP-44-089
|
Hz ppm Int.
275.44 3.076 60
268.75 3.001 106
263.75 2.945 41
261.94 2.925 121
255.44 2.853 78
162.81 1.818 45
160.94 1.798 39
156.88 1.752 44
156.19 1.744 57
154.94 1.731 96
150.44 1.680 55
150.19 1.677 55
148.75 1.661 106
147.31 1.645 107
144.81 1.617 41
143.69 1.605 78
142.81 1.595 114
141.13 1.576 101
140.31 1.567 76
138.31 1.545 41
136.94 1.530 89
135.88 1.518 126
134.81 1.506 53
134.06 1.497 66
130.44 1.457 60
130.19 1.454 60
128.94 1.440 138
122.25 1.366 80
115.31 1.288 49
105.19 1.175 41
102.25 1.142 1000
99.75 1.114 91
98.94 1.105 73
98.50 1.100 73
98.38 1.099 73
95.25 1.064 919
91.63 1.024 67
90.50 1.011 65
90.19 1.008 63
87.25 0.975 393
84.50 0.944 74
84.19 0.941 72
83.00 0.927 73
79.88 0.892 676
78.13 0.873 111
76.56 0.855 73
75.69 0.846 59
73.56 0.822 162
72.63 0.811 228
71.56 0.800 140
70.38 0.786 53