Strychnine (1 mg)
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C21H22N2O2
Molecular Weight: 334.412
InChI= 1/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-
25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2
IUPAC Name:  Strychnidin-10-one
CAS Number: 57-24-9
PubChem: 5304
NMRShiftDB: 10009153
Spectrometer: Varian INOVA 500 MHz
Solvent: CDCl3
Sample Concentration: 1 mg (3 micromole)
Provided by:  Dr. Igor Goljer, Varian Inc.

*.fid/text file specifies: 1mg of Strychnine in 40 ul of CDCl3 in gHX Nanoprobe
*.fidnpntswrfp-rflnisw1rfp1-rfl1time
proton3970046060.61-653.8121 s
carbon65484400031446.54-1899.081 h 16 m
gHMBC204846060.61-546.6160030165.91-1887.141 h 3 m
gHSQC204826060.61-546.6125621361.82-1255.3227 m 4 s
gDQFCOSY204826060.61-653.814006060.61-653.8141 m 19 s
N15_gHMBC2048646060.61-653.814810129.15-0.171 h 19 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: 0.959858 (    5304)    2: 0.955641 ( 5318675)    3: 0.955641 ( 5907745)
    4: 0.954045 (  276141)    5: 0.939271 ( 9509473)    6: 0.935556 ( 9369669)
    7: 0.935045 ( 8588845)    8: 0.934462 (  848361)    9: 0.934124 ( 9371247)
   10: 0.933272 ( 8748549)
			

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: 0.948742 (    5304)    2: 0.937532 ( 5390635)    3: 0.925595 ( 3041794)
    4: 0.922690 ( 5147783)    5: 0.918983 ( 3041789)    6: 0.912186 (  211181)
    7: 0.908455 ( 5378955)    8: 0.907726 (  101682)    9: 0.906988 (  102382)
   10: 0.901606 ( 2057133)
			

2D Multiplicity-Edited HSQC Spectrum:

2D Multiplicity-Edited HSQC Spectrum

Determined HSQC Correlations:

Determined HSQC Correlations

Top 10 FindIt Molecular Structures Consistent With Proton and Protonated Carbon (HSQC) Resonances:

The correct structure is at position 1.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.948742 (    5304)    2: 0.937532 ( 5390635)    3: 0.925595 ( 3041794)
    4: 0.922690 ( 5147783)    5: 0.918983 ( 3041789)    6: 0.912186 (  211181)
    7: 0.908455 ( 5378955)    8: 0.907726 (  101682)    9: 0.906988 (  102382)
   10: 0.901606 ( 2057133)
			

2D DQF-COSY Spectrum:

2D DQF-COSY Spectrum

AssembleIt HSQC & DQF-COSY Derived Carbon-Carbon Correlations:

AssembleIt HSQC & DQF-COSY Derived Correlations

2D N15_HMBC Spectrum:

2D N15_HMBC Spectrum

AssembleIt HSQC & N15_HMBC Derived Nitrogen-Carbon Correlations:

AssembleIt HSQC & N15_HMBC Derived Correlations

2D HMBC Spectrum:

2D HMBC Spectrum

AssembleIt HSQC, HMBC, DQF-COSY & N15_HMBC Derived Correlations:

AssembleIt Derived Correlations

AssembleIt Derived Structure With NMRgraph Added Likely Oxygen Atoms:

AssembleIt Derived Structure   Most likely structure (out of 2 possible ones) by agreement with carbon chemical shift prediction

Comments:

Strychnine is used as a bird, mammal, and insect control agent.

FindIt identifies the correct structure at place one.

Spectroscopists strive to acquire perfectly looking NMR spectra. But from a practical point of view, the structure elucidation goal is to determine the structure from a limited amount of sample in a reasonable amount of time. This 1 mg strychnine example is a step in this direction. Not all shown spectra have a perfect appearance. Our point is that these datasets are adequate for the NMRanalyst structure elucidation.


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