Hexaphenyldisiloxane
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C36H30OSi2
Molecular Weight: 534.794
InChI= 1/C36H30OSi2/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-
39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H
IUPAC Name:  Triphenyl-triphenylsilyloxy-silane
CAS Number: 1829-40-9
PubChem: 74587
Spectrometer: 400 MHz
Solvent: CDCl3
Sample Concentration: 25 mg
Provided by:  National Institute of Advanced Industrial Science and Technology (AIST)


 

1D Proton Resonances From Web Site:


$> cat proton.ll
7.473   12
7.358   6
7.249   12
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
135.50
135.22
129.78
127.69
			
 

Automated VerifyIt Proton Assignments:

Proton Assignments
 

Automated VerifyIt Carbon Assignments:

Carbon Assignments

Top 1 FindIt Molecular Structure Consistent With Molecular Formula and Proton Resonances:

The correct structure is at position 1. (Only 1 structure is consistent with the molecular formula.)

FindIt Structures

 Best 1 structure (structure ID shown in parentheses):
    1: 0.989035 (   74587)
			

Top 65 FindIt Molecular Structures Consistent With Proton and Carbon Resonances:

The correct structure is at position 65.

FindIt Structures

 Best 65 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.986181 (  573211)    2: 0.985975 (  293858)    3: 0.983454 (  596810)
    4: 0.983185 (   17498)    5: 0.982813 (   66104)    6: 0.982762 (   91481)
    7: 0.982762 ( 4401408)    8: 0.982718 (  431486)    9: 0.982638 ( 3691228)
   10: 0.980951 ( 6912575)   11: 0.980496 (   66103)   12: 0.979591 (   13436)
   13: 0.979539 ( 3777417)   14: 0.979053 ( 4057996)   15: 0.979053 ( 6330576)
   16: 0.978691 (   67837)   17: 0.978691 (   70595)   18: 0.978691 (   82192)
   19: 0.978691 (  352543)   20: 0.978691 (  621165)   21: 0.978691 ( 3337450)
   22: 0.978691 ( 3428967)   23: 0.978691 ( 3678163)   24: 0.978691 ( 4131250)
   25: 0.978691 ( 5147975)   26: 0.978691 ( 5483258)   27: 0.978424 (   74206)
   28: 0.978424 ( 4520074)   29: 0.978424 (  635734)   30: 0.978201 (   80007)
   31: 0.978010 ( 5323934)   32: 0.977957 (   69922)   33: 0.977957 (  621128)
   34: 0.977957 ( 5086955)   35: 0.977922 ( 3427865)   36: 0.977922 ( 4158812)
   37: 0.977674 ( 3313958)   38: 0.977674 ( 4116412)   39: 0.977641 (    9712)
   40: 0.977641 ( 3089348)   41: 0.977431 (   77878)   42: 0.977402 ( 3559893)
   43: 0.977402 ( 4164666)   44: 0.977286 (  571027)   45: 0.977152 (   74207)
   46: 0.977152 ( 6429739)   47: 0.977109 ( 5246851)   48: 0.976875 ( 2734331)
   49: 0.976851 (  278766)   50: 0.976851 ( 6425581)   51: 0.975917 (   72595)
   52: 0.975842 ( 6332060)   53: 0.975739 ( 3700297)   54: 0.975684 (  521391)
   55: 0.975432 (   21928)   56: 0.975432 (   69530)   57: 0.975432 (  123446)
   58: 0.975432 ( 2724689)   59: 0.975432 ( 4366892)   60: 0.975432 ( 6381339)
   61: 0.975432 ( 6912599)   62: 0.975363 ( 3501444)   63: 0.975303 (   77310)
   64: 0.975069 ( 3089349)   65: 0.974894 (   74587)
			

Comments:

The high symmetry of this molecule makes it hard to identify based on its few distinguishable shifts. But with molecular formula, in reaches FindIt place one and based on proton and carbon shifts it is among the top 70 places.


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