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(3-Proline)-ocytocin
SpectraBase Compound ID GeZHbN2wmSI
InChI InChI=1S/C42H62N12O12S2/c1-21(2)15-26(36(60)47-18-34(46)58)50-40(64)31-6-4-14-54(31)42(66)29-20-68-67-19-24(43)35(59)51-28(16-22-7-9-23(55)10-8-22)41(65)53-13-3-5-30(53)39(63)48-25(11-12-32(44)56)37(61)49-27(17-33(45)57)38(62)52-29/h7-10,21,24-31,55H,3-6,11-20,43H2,1-2H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,47,60)(H,48,63)(H,49,61)(H,50,64)(H,51,59)(H,52,62)
InChIKey UDBOFFIKGPTSQC-UHFFFAOYSA-N
Mol Weight 991.1 g/mol
Molecular Formula C42H62N12O12S2
Exact Mass 990.405158 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Jgs5psbkNkM
Name (3-Proline)-ocytocin
CAS Registry Number 56618-46-3
Comments PH = 3.5 ISOMER 1
Copyright Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Formula C42H62N12O12S2
InChI InChI=1S/C42H62N12O12S2/c1-21(2)15-26(36(60)47-18-34(46)58)50-40(64)31-6-4-14-54(31)42(66)29-20-68-67-19-24(43)35(59)51-28(16-22-7-9-23(55)10-8-22)41(65)53-13-3-5-30(53)39(63)48-25(11-12-32(44)56)37(61)49-27(17-33(45)57)38(62)52-29/h7-10,21,24-31,55H,3-6,11-20,43H2,1-2H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,47,60)(H,48,63)(H,49,61)(H,50,64)(H,51,59)(H,52,62)
InChIKey UDBOFFIKGPTSQC-UHFFFAOYSA-N
Instrument Name Bruker HX-270
Literature Reference R. Deslauriers, I.C.P. Smith, G.C.Levy, J. Am. Chem. Soc. 100, 3912 (1978).
NMR Standard TMS
Origin Chemical Concepts. A Wiley Division. Weinheim, Germany
Solvent D2O