| 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
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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 |