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Gramicidin-S
SpectraBase Compound ID BQJQk7ZLKcZ
InChI InChI=1S/C60H92N12O10/c1-35(2)31-43-53(75)67-45(33-39-19-11-9-12-20-39)59(81)71-29-17-25-47(71)55(77)70-50(38(7)8)58(80)64-42(24-16-28-62)52(74)66-44(32-36(3)4)54(76)68-46(34-40-21-13-10-14-22-40)60(82)72-30-18-26-48(72)56(78)69-49(37(5)6)57(79)63-41(23-15-27-61)51(73)65-43/h9-14,19-22,35-38,41-50H,15-18,23-34,61-62H2,1-8H3,(H,63,79)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,77)
InChIKey IUAYMJGZBVDSGL-UHFFFAOYSA-N
Mol Weight 1141.5 g/mol
Molecular Formula C60H92N12O10
Exact Mass 1140.705937 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6ZOJZC9jRBQ
Name Gramicidin-S
CAS Registry Number 113-73-5
Comments COMPLETE ASSIGNEMENT BY C-13 ENRICHMENT
Copyright Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Formula C60H92N12O10
InChI InChI=1S/C60H92N12O10/c1-35(2)31-43-53(75)67-45(33-39-19-11-9-12-20-39)59(81)71-29-17-25-47(71)55(77)70-50(38(7)8)58(80)64-42(24-16-28-62)52(74)66-44(32-36(3)4)54(76)68-46(34-40-21-13-10-14-22-40)60(82)72-30-18-26-48(72)56(78)69-49(37(5)6)57(79)63-41(23-15-27-61)51(73)65-43/h9-14,19-22,35-38,41-50H,15-18,23-34,61-62H2,1-8H3,(H,63,79)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,77)
InChIKey IUAYMJGZBVDSGL-UHFFFAOYSA-N
Instrument Name Bruker HX-90
Literature Reference J.A. Sogn, L.L. Craig, W.A. Gibbons, J. Am. Chem. Soc. 96, 3306 (1974).
NMR Standard CS2
Origin Chemical Concepts. A Wiley Division. Weinheim, Germany
Solvent CH3OH