| SpectraBase Compound ID | 5HtIdOWaqSZ |
|---|---|
| InChI | InChI=1S/C45H70N12O12S2/c1-7-23(4)35-42(67)51-26(14-15-32(46)59)38(63)52-29(19-33(47)60)39(64)55-30(44(69)57-16-8-9-31(57)41(66)53-27(17-22(2)3)37(62)50-20-34(48)61)21-70-71-45(5,6)36(49)43(68)54-28(40(65)56-35)18-24-10-12-25(58)13-11-24/h10-13,22-23,26-31,35-36,58H,7-9,14-21,49H2,1-6H3,(H2,46,59)(H2,47,60)(H2,48,61)(H,50,62)(H,51,67)(H,52,63)(H,53,66)(H,54,68)(H,55,64)(H,56,65) |
| InChIKey | UGTRJJZQLVHLJP-UHFFFAOYSA-N |
| Mol Weight | 1035.2 g/mol |
| Molecular Formula | C45H70N12O12S2 |
| Exact Mass | 1034.467758 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2pZivnjRdUf |
|---|---|
| Name | (1-Penicillamine)-ocytocin |
| CAS Registry Number | 6592-93-4 |
| Comments | REFERENCE WAS ORIGINALLY DIOXANE WITH 126.1 PPM (CS2) PH = 4.3 |
| Copyright | Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved. |
| Formula | C45H70N12O12S2 |
| InChI | InChI=1S/C45H70N12O12S2/c1-7-23(4)35-42(67)51-26(14-15-32(46)59)38(63)52-29(19-33(47)60)39(64)55-30(44(69)57-16-8-9-31(57)41(66)53-27(17-22(2)3)37(62)50-20-34(48)61)21-70-71-45(5,6)36(49)43(68)54-28(40(65)56-35)18-24-10-12-25(58)13-11-24/h10-13,22-23,26-31,35-36,58H,7-9,14-21,49H2,1-6H3,(H2,46,59)(H2,47,60)(H2,48,61)(H,50,62)(H,51,67)(H,52,63)(H,53,66)(H,54,68)(H,55,64)(H,56,65) |
| InChIKey | UGTRJJZQLVHLJP-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 |