Benzopurpurin 4B
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C34H26N6O6S2--
Molecular Weight: 678.736
InChI= 1/C34H28N6O6S2/c1-19-15-21(11-13-27(19)37-39-29-17-31(47(41,
42)43)23-7-3-5-9-25(23)33(29)35)22-12-14-28(20(2)16-22)38-40-
30-18-32(48(44,45)46)24-8-4-6-10-26(24)34(30)36/h3-18H,35-36H2,1-
2H3,(H,41,42,43)(H,44,45,46)/p-2/b39-37+,40-38+/fC34H26N6O6S2/q-2
IUPAC Name:  Disodium 4-amino-3-[4-[4-(1-amino-4-sulfonato-naphthalen-2-
yl)azo-3-methyl-phenyl]-2-methyl-phenyl]azo-naphthalene-1-
sulfonate
CAS Number: 992-59-6
PubChem: 13817
Spectrometer: 400 MHz
Solvent: DMSO-d6
Provided by:  National Institute of Advanced Industrial Science and Technology
(AIST)


 

1D Proton Resonances From Web Site:


$> cat proton.ll
8.826   2
8.467   2
8.394   2
8.050   4
7.939   2
7.822   2
7.720   2
7.603   4
7.512   2
3.295   6
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
150.01
144.27
139.80
136.24
132.28
131.38
129.36
129.02
128.05
128.05
124.79
124.79
124.13
123.72
120.31
115.88
17.66
			

Automated VerifyIt Proton Assignments:

Proton Assignments

Automated VerifyIt Carbon Assignments:

Carbon Assignments

Top 5 FindIt Molecular Structures Consistent With Molecular Formula and Proton Resonances:

The correct structure is at position 2. (Only 5 structures are consistent with the molecular formula.)

FindIt Structures

 Best 4 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.992766 (  407700)    2: 0.991912 (   13817)    3: 0.989594 ( 6455228)
    4: 0.984646 (  428775)
			

Top 10 FindIt Molecular Structures Consistent With Proton and Carbon Resonances:

The correct structure is at position 3.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.966778 (  407700)    2: 0.963168 (   18576)    3: 0.962502 (   13817)
    4: 0.956784 (  103307)    5: 0.953381 (  419083)    6: 0.952314 (  111980)
    7: 0.950109 (  103302)    8: 0.948121 ( 5474344)    9: 0.948121 ( 6454871)
   10: 0.944723 (  419084)
			

Comments:

The C2 symmetry of this molecule greatly reduces the number of distinguishable proton and carbon resonances.


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