檸檬酸(77-92-9)質(zhì)譜(MS)
InChI:InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKey: KRKNYBCHXYNGOX-UHFFFAOYSA-N
Smiles:C(C(O)=O)C(O)(C(O)=O)CC(O)=O
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Assign. Shift(ppm)
A *1 2.757
B *1 2.662
Spectral Code: 1H NMR : 400 MHz in DMSO-d6
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ppm Int. Assign.
174.37 160 1
171.10 1000 2
72.42 298 3
42.61 677 4
Spectral Code: 13C NMR : in DMSO-d6
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Spectral Code: IR : KBr disc
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Spectral Code: Raman : 4880 A,200 M,powder