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1-OLEOYLOXYETHYL-2-O-(ERGOCALCIFERYL-3-O-)-(N,N-DIETHYLAMIDO)THIOPHOSPHATE
SpectraBase Compound ID L0wJLJdzpZ7
InChI InChI=1S/C52H90NO4PS/c1-10-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-51(54)55-39-40-56-58(59,53(11-2)12-3)57-48-35-32-44(7)47(41-48)34-33-46-28-27-38-52(9)49(36-37-50(46)52)45(8)31-30-43(6)42(4)5/h19-20,30-31,33-34,42-43,45,48-50H,7,10-18,21-29,32,35-41H2,1-6,8-9H3/b20-19+,31-30+,46-33+,47-34-/t43?,45?,48-,49?,50?,52+,58?/m1/s1
InChIKey DFFQCPYHECYSFJ-SDHZNHRJSA-N
Mol Weight 856.3 g/mol
Molecular Formula C52H90NO4PS
Exact Mass 855.632819 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HMT4wZHDvpb
Name 1-OLEOYLOXYETHYL-2-O-(ERGOCALCIFERYL-3-O-)-(N,N-DIETHYLAMIDO)THIOPHOSPHATE
Comments 1
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Formula C52H90NO4PS
InChI InChI=1S/C52H90NO4PS/c1-10-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-51(54)55-39-40-56-58(59,53(11-2)12-3)57-48-35-32-44(7)47(41-48)34-33-46-28-27-38-52(9)49(36-37-50(46)52)45(8)31-30-43(6)42(4)5/h19-20,30-31,33-34,42-43,45,48-50H,7,10-18,21-29,32,35-41H2,1-6,8-9H3/b20-19+,31-30+,46-33+,47-34-/t43?,45?,48-,49?,50?,52+,58?/m1/s1
InChIKey DFFQCPYHECYSFJ-SDHZNHRJSA-N
Instrument Name Varian XL-300
Literature Reference S.D.STAMATOV, S.GRONOWITZ (1991) Phosphorus and Sulfur: v.61, N1, 137-143.
NMR Standard TMS
Origin Chemical Concepts. A Wiley Division. Weinheim, Germany
Solvent CDCl3 chloroform-d