Taxol
NMRanalyst Sample Application
||||||||
 

Sample Description:

 Molecular Formula: C47H51NO14
Molecular Weight: 853.906
InChI= 1/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-
10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-
47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32
(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-
26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-
52,57H,22-24H2,1-6H3,(H,48,54)/f/h48H
IUPAC Name:  Paclitaxel
CAS Number: 33069-62-4
PubChem: 4666
Spectrometer: Varian INOVA 500 MHz
Probe: Cold Probe
Solvent: CDCl3
Sample Concentration: 8.3 mg
Provided by:  Dr. Dimitris Argyropoulos, Varian Deutschland
GmbH

*.fidnpntswrfp-rflnisw1rfp1-rfl1time
proton1000044836.759-141.05835 s
carbon40895180831446.541-1935.9921 h 42 m


1D Proton Spectrum:

1D Proton Spectrum


1D Carbon Spectrum (Deuterated Solvent Resonances Subtracted):

1D Carbon Spectrum


Automated VerifyIt Proton Assignments:

Proton Assignments

Automated VerifyIt Carbon Assignments:

Carbon Assignments

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

The correct structure is at position 1.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.970408 (    4666)    2: 0.970034 ( 9940855)    3: 0.969628 (10033514)
    4: 0.969159 ( 6419958)    5: 0.969082 (10463279)    6: 0.967000 (10284328)
    7: 0.966878 ( 9832553)    8: 0.965941 ( 9988136)    9: 0.962979 ( 5315417)
   10: 0.961156 (10463280)
			

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

The correct structure is at position 1.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.957244 (    4666)    2: 0.955890 ( 9940855)    3: 0.955832 (10328320)
    4: 0.954903 ( 3426646)    5: 0.954752 (10260115)    6: 0.954258 ( 3694420)
    7: 0.954149 (10350793)    8: 0.954056 (10418463)    9: 0.953968 (10033647)
   10: 0.953893 (11332028)
			

Comments:

Taxol is an anti-cancer drug. FindIt identifies the correct structure at its top place.


© 1999-2015 ScienceSoft, LLC. All Rights Reserved. ScienceSoft Site Map