亞甲基藍(lán)(61-73-4)質(zhì)譜(MS)
分子式:C16H18ClN3S
分子量: 319.85
InChI:InChI=1S/C16H18N3S.ClH/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;/h5-10H,1-4H3;1H/q+1;/p-1
InChIKey: CXKWCBBOMKCUKX-UHFFFAOYSA-M
Smiles:C12C=C(C=CC=1N=C1C=C/C(=[N+](\C)/C)/C=C1S2)N(C)C.[Cl-]
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Assign. Shift(ppm)
A 7.837
B 7.44
C 7.44
D 3.349
Assigned with HMQC and HMBC.
Spectral Code: 1H NMR : in DMSO-d6
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ppm Int. Assign.
153.67 642 1
137.64 685 2
134.82 506 3
133.35 516 4
118.83 610 5
106.63 662 6
40.95 1000 7
Assigned with HMQC and HMBC.
Spectral Code: 13C NMR : in DMSO-d6