Product NameNITROSULFONAZO III
Molecular FormulaC22H12N6Na2O18S4
Molecular Weight822.6
InChIInChI=1S/C22H14N6O18S4.2Na/c29-21-18-9(5-16(49(41,42)43)19(21)25-23-12-3-1-10(27(31)32)7-14(12)47(35,36)37)6-17(50(44,45)46)20(22(18)30)26-24-13-4-2-11(28(33)34)8-15(13)48(38,39)40;;/h1-8,29-30H,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2/b25-23+,26-24+;;
InChIKey CKLNXXLIRDZLQS-SPBSJSFYSA-L
SmilesC12C(O)=C(C(S([O-])(=O)=O)=CC1=CC(=C(/N=N/C1C=CC([N+]([O-])=O)=CC=1S(=O)(=O)O)C=2O)S([O-])(=O)=O)/N=N/C1C=CC([N+]([O-])=O)=CC=1S(=O)(=O)O.[Na+].[Na+]
400 MHz in DMSO-d6
1H NMR | 399.65 MHz |
C22 H12 N6 Na2 O18 S4 | 0.036 g : 0.5 ml DMSO-d6 |
nitrosulfonazo III |
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Assign. Shift(ppm) |
Hz ppm Int.
3437.62 8.602 520 3435.91 8.598 490 3340.94 8.360 125 3331.91 8.338 1000 3328.61 8.329 545 3324.10 8.318 34 3323.61 8.317 32 3321.66 8.312 76 3319.58 8.307 91 3017.33 7.550 957
in DMSO-d6
KBr disc
nujol mull
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