Product NameCalcium D-Pantothenate
CAS137-08-6
Molecular FormulaC9H17NO5.1/2Ca
Molecular Weight476.53
InChIInChI=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
SmilesC(=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 |
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Assign. Shift(ppm) |
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 |
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Assign. Shift(ppm) |
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
in D2O
KBr disc
nujol mull
4880 A,200 M,powder
Calcium D-Pantothenate(137-08-6) IR1 Atlas of Related Products
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