John Wiley & Sons, Inc. SpectraBase; SpectraBase Compound ID=LozK8lkNOw6 SpectraBase Spectrum ID=10PlvsQlk6S

(accessed ).
1,2-BIS-[2-(4-HEXYLOXYPHENYLMETHYLENE)-BENZO-[B]-THIOPHENE-3-(2H)-ONE-5-YLETHANOYL]-PHOSPHATIDILCHOLINE
SpectraBase Compound ID LozK8lkNOw6
InChI InChI=1S/C56H68NO12PS2/c1-6-8-10-12-31-64-44-22-14-42(15-23-44)36-51-55(60)47-34-40(18-26-49(47)71-51)20-28-53(58)66-38-46(39-68-70(62,63)67-33-30-57(3,4)5)69-54(59)29-21-41-19-27-50-48(35-41)56(61)52(72-50)37-43-16-24-45(25-17-43)65-32-13-11-9-7-2/h14-19,22-27,34-37,46H,6-13,20-21,28-33,38-39H2,1-5H3/b51-36-,52-37-/t46-/m1/s1
InChIKey ARUNIWLEYIVLDP-WDIQMERZSA-N
Mol Weight 1042.2 g/mol
Molecular Formula C56H68NO12PS2
Exact Mass 1041.392059 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 10PlvsQlk6S
Name 1,2-BIS-[2-(4-HEXYLOXYPHENYLMETHYLENE)-BENZO-[B]-THIOPHENE-3-(2H)-ONE-5-YLETHANOYL]-PHOSPHATIDILCHOLINE
Compound Number 1A
Copyright Copyright © 2016-2021 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C56H68NO12PS2
InChI InChI=1S/C56H68NO12PS2/c1-6-8-10-12-31-64-44-22-14-42(15-23-44)36-51-55(60)47-34-40(18-26-49(47)71-51)20-28-53(58)66-38-46(39-68-70(62,63)67-33-30-57(3,4)5)69-54(59)29-21-41-19-27-50-48(35-41)56(61)52(72-50)37-43-16-24-45(25-17-43)65-32-13-11-9-7-2/h14-19,22-27,34-37,46H,6-13,20-21,28-33,38-39H2,1-5H3/b51-36-,52-37-/t46-/m1/s1
InChIKey ARUNIWLEYIVLDP-WDIQMERZSA-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 UWVN26279
SpectraBase Batch ID 8dxicZivylW