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1,2-BIS-[2-(3-HEXYLOXYPHENYLMETHYLENE)-BENZO-[B]-THIOPHENE-3-(2H)-ONE-5-YLETHANOYL]-PHOSPHATIDILCHOLINE
SpectraBase Compound ID DE8okUauTXO
InChI InChI=1S/C56H68NO12PS2/c1-6-8-10-12-29-64-44-18-14-16-42(32-44)36-51-55(60)47-34-40(20-24-49(47)71-51)22-26-53(58)66-38-46(39-68-70(62,63)67-31-28-57(3,4)5)69-54(59)27-23-41-21-25-50-48(35-41)56(61)52(72-50)37-43-17-15-19-45(33-43)65-30-13-11-9-7-2/h14-21,24-25,32-37,46H,6-13,22-23,26-31,38-39H2,1-5H3/b51-36-,52-37-/t46-/m0/s1
InChIKey OPMCZSXPBYTQQL-LTDJCEKZSA-N
Mol Weight 1042.2 g/mol
Molecular Formula C56H68NO12PS2
Exact Mass 1041.392056 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JrxZTum7XNM
Name 1,2-BIS-[2-(3-HEXYLOXYPHENYLMETHYLENE)-BENZO-[B]-THIOPHENE-3-(2H)-ONE-5-YLETHANOYL]-PHOSPHATIDILCHOLINE
Compound Number 1B
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C56H68NO12PS2
InChI InChI=1S/C56H68NO12PS2/c1-6-8-10-12-29-64-44-18-14-16-42(32-44)36-51-55(60)47-34-40(20-24-49(47)71-51)22-26-53(58)66-38-46(39-68-70(62,63)67-31-28-57(3,4)5)69-54(59)27-23-41-21-25-50-48(35-41)56(61)52(72-50)37-43-17-15-19-45(33-43)65-30-13-11-9-7-2/h14-21,24-25,32-37,46H,6-13,22-23,26-31,38-39H2,1-5H3/b51-36-,52-37-/t46-/m0/s1
InChIKey OPMCZSXPBYTQQL-LTDJCEKZSA-N
Literature Reference Author K.EGGERS,T.M.FYLES,P.J.MONTOYA-PELAEZ
Literature Reference Citation J.ORG.CHEM.,66,2966(2001)
Literature Reference DOI 10.1021/jo0056848
Molecular Weight 1042.249 g/mol
Solvent CDCl3
Source File Reference UWVN26280