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3'-O-ACETYL-5'-O-(5'-O-TRITYLDEOXYTHYMID-3'-YLOXY(CYANOETHYL)PHOSPHORYL)DEOXYTHYMIDINE (DIASTEREOMER MIXTURE)
SpectraBase Compound ID KSvjBW0EKnF
InChI InChI=1S/C44H46N5O13P/c1-28-24-48(42(53)46-40(28)51)38-22-34(59-30(3)50)37(61-38)27-58-63(55,57-21-13-20-45)62-35-23-39(49-25-29(2)41(52)47-43(49)54)60-36(35)26-56-44(31-14-7-4-8-15-31,32-16-9-5-10-17-32)33-18-11-6-12-19-33/h4-12,14-19,24-25,34-39H,13,21-23,26-27H2,1-3H3,(H,46,51,53)(H,47,52,54)/t34-,35-,36+,37+,38+,39+,63?/m0/s1
InChIKey MXYXIUFMAGHROF-DFMHVPIKSA-N
Mol Weight 883.8 g/mol
Molecular Formula C44H46N5O13P
Exact Mass 883.282974 g/mol

31P Nuclear Magnetic Resonance (NMR) Chemical Shifts

31P Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 78j0di4B0gj
Name 3'-O-ACETYL-5'-O-(5'-O-TRITYLDEOXYTHYMID-3'-YLOXY(CYANOETHYL)PHOSPHORYL)DEOXYTHYMIDINE (DIASTEREOMER MIXTURE)
Comments , SCALE INVERTED (FROM REFERENCE TEXT)! NAME DEFINED (S.T.)
Copyright Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Formula C44H46N5O13P
InChI InChI=1S/C44H46N5O13P/c1-28-24-48(42(53)46-40(28)51)38-22-34(59-30(3)50)37(61-38)27-58-63(55,57-21-13-20-45)62-35-23-39(49-25-29(2)41(52)47-43(49)54)60-36(35)26-56-44(31-14-7-4-8-15-31,32-16-9-5-10-17-32)33-18-11-6-12-19-33/h4-12,14-19,24-25,34-39H,13,21-23,26-27H2,1-3H3,(H,46,51,53)(H,47,52,54)/t34-,35-,36+,37+,38+,39+,63?/m0/s1
InChIKey MXYXIUFMAGHROF-DFMHVPIKSA-N
Instrument Name Bruker HX-90
Literature Reference A.V.LEBEDEV, A.I.REZVUKHIN (REVIEW) (1983) Bioorganich.Khim.(Russ. Lang.): v.9,N2, 149-185.
NMR Standard -H3PO4 85%
Observed nucleus 31P
Origin Chemical Concepts. A Wiley Division. Weinheim, Germany
Solvent C5H5N pyridine