Lasalocid Sodium Salt
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C34H54O8
Molecular Weight: 590.788
InChI= 1/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-
26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,
21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/f/h38H
IUPAC Name:  Benzoic acid, {6-[7-[5-ethyl-5-(5-ethyltetrahydro-5-hydroxy-6-methyl-2H-
pyran-2-y}l)tetrahydro-3-methyl-2-furanyl]-4-hydroxy-3, 5-dimethyl-6-
oxononyl]-2-hydroxy-3-methyl-, monosodium salt, {[2R-[2[2S*(3R*,4S*,5S*,
7R*),3S*,5S*],5,6]]-}
CAS Number: 25999-20-6
PubChem: 3887
NMRShiftDB: 20090996
Spectrometer: Varian INOVA 800 MHz
Probe: Cold Probe
Solvent: CD3OD
Sample Concentration: ca. 2 µmol (1.2 mg)
Provided by:  Dr. Ronald Crouch, Varian Inc.

*.fidnpntswrfp-rflnisw1rfp1-rfl1time
lasal_real_1H1638446097.5654.9229 s
gHSQC_long_clean204826092.9257.2425632180.21-2.5328 m 26 s
gHMBC_long2048166092.9257.2445048250.91-2005.044 h 12 m
gDQCOSY_lasal409616092.9257.245126092.9257.2427 m 30 s


1D Proton Spectrum:

1D Proton Spectrum


Carbon Frequency Determination From Multiplicity-Edited HSQC:

2D Multiplicity-Edited HSQC Spectrum

Carbon Frequency Determination From HMBC:

2D HMBC Spectrum

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: 0.950246 (    3887)
			

Top 10 FindIt Molecular Structures Consistent With Proton and Carbon (HSQC & HMBC Derived) Resonances:

The correct structure is at position 1.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.894556 (    3887)    2: 0.890993 (    3888)    3: 0.888170 ( 3041502)
    4: 0.883844 (  156942)    5: 0.883177 ( 5469439)    6: 0.883177 ( 6049512)
    7: 0.880673 (   65452)    8: 0.880651 (  153480)    9: 0.880041 (  437577)
   10: 0.879957 (  164366)
			

Comments:

Lasalocid is an antibiotic.

The free acid gives slightly different shifts than its anion (salt). Likely both exist in this sample.


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