D-泛酸鈣(137-08-6)紅外圖譜(IR1)
分子式:C9H17NO5.1/2Ca
分子量: 476.53
InChI:InChI=1/2C9H17NO5.Ca/c2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;;+2/p-2/t2*7-;/s3
InChIKey: FAPWYRCQGJNNSJ-NHXBQQRFNA-L
Smiles:C(=O)(NCCC(=O)O[Ca]OC(=O)CCNC(=O)[C@H](O)C(C)(C)CO)[C@H](O)C(C)(C)CO |&1:17,24,r|
400 MHz in D2O
90 MHz in D2O
-
| 1H NMR |
399.65 MHz |
| C18 H32 Ca N2 O10
|
0.038 g : 0.5 ml D2O
|
| calcium pantothenate
|
 |
Assign. Shift(ppm)
B 3.993
C *1 3.513
D 3.451
E *1 3.404
F 2.426
G *2 0.936
J *2 0.901
THE SOLVENT SIGNAL REMOVED.
J(C,E)=-11.2HZ
|
Hz ppm Int.
1595.83 3.994 403
1411.01 3.531 147
1399.78 3.503 232
1386.11 3.469 153
1379.27 3.452 323
1372.44 3.435 164
1367.55 3.422 27
1364.75 3.415 239
1353.52 3.387 153
976.44 2.444 179
969.60 2.427 361
962.65 2.409 163
385.62 0.965 24
385.13 0.964 23
384.77 0.963 22
383.30 0.960 24
380.62 0.953 32
374.27 0.937 972
367.55 0.920 38
360.11 0.902 1000
-
| 1H NMR |
89.56 MHz |
| C18 H32 Ca N2 O10
|
0.039 g : 0.5 ml D2O
|
| calcium pantothenate
|
|
Assign. Shift(ppm)
B 3.990
C *1 3.49
D 3.45
E *1 3.42
F 2.422
G *2 0.935
J *2 0.904
THE SOLVENT SIGNAL REMOVED.
|
Hz ppm Int.
357.44 3.992 447
322.56 3.602 54
316.00 3.529 118
314.13 3.508 39
313.75 3.504 40
311.31 3.476 340
308.94 3.450 368
307.94 3.439 421
304.75 3.403 41
302.44 3.377 160
296.63 3.313 58
223.56 2.497 172
217.00 2.423 331
213.94 2.389 27
210.00 2.345 123
83.81 0.936 934
81.00 0.905 1000
76.75 0.857 41
75.81 0.847 29