1-[19-amino-7-(2-amino-2-keto-ethyl)-10-(3-amino-3-keto-propyl)-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaketo-13-sec-butyl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[1-[(2-amino-2-keto-ethyl)carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamid

SpectraBase Compound ID	FOgZcfSXdHu
InChI	InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)
InChIKey	XNOPRXBHLZRZKH-UHFFFAOYSA-N Google Search
Mol Weight	1007.2 g/mol
Molecular Formula	C43H66N12O12S2
Exact Mass	1006.436458 g/mol

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SpectraBase Spectrum ID	9Cvx6gpsIlR
Name	Ocytocin
CAS Registry Number	50-56-6
Comments	REFERENCE WAS ORIGINALLY DIOXANE WITH 126.1 PPM (CS2) PH = 4.9
Copyright	Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Formula	C43H66N12O12S2
InChI	InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)
InChIKey	XNOPRXBHLZRZKH-UHFFFAOYSA-N
Instrument Name	Bruker WH-90
Literature Reference	V.J. Hruby, K.K. Deb, A.F. Spatola, J. Am. Chem. Soc. 101, 202 (1979).
NMR Standard	CS2
Origin	Chemical Concepts. A Wiley Division. Weinheim, Germany
Solvent	D2O