| SpectraBase Compound ID | BLy8QVdhEc1 |
|---|---|
| InChI | InChI=1S/C43H66N12O12S2/c1-5-21(3)34(41(65)48-18-33(47)59)54-40(64)30-8-7-15-55(30)43(67)29-20-69-68-19-25(44)36(60)50-27(16-23-9-11-24(56)12-10-23)39(63)53-35(22(4)6-2)42(66)49-26(13-14-31(45)57)37(61)51-28(17-32(46)58)38(62)52-29/h9-12,21-22,25-30,34-35,56H,5-8,13-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,65)(H,49,66)(H,50,60)(H,51,61)(H,52,62)(H,53,63)(H,54,64) |
| InChIKey | SILDPWPVKZETMP-UHFFFAOYSA-N |
| Mol Weight | 1007.2 g/mol |
| Molecular Formula | C43H66N12O12S2 |
| Exact Mass | 1006.436458 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | EnVgoTUdI1b |
|---|---|
| Name | Mesotocin |
| CAS Registry Number | 362-39-0 |
| Comments | REFERENCE WAS ORIGINALLY DIOXANE WITH 126.1 PPM (CS2) PH = 4.0 |
| Copyright | Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved. |
| Formula | C43H66N12O12S2 |
| InChI | InChI=1S/C43H66N12O12S2/c1-5-21(3)34(41(65)48-18-33(47)59)54-40(64)30-8-7-15-55(30)43(67)29-20-69-68-19-25(44)36(60)50-27(16-23-9-11-24(56)12-10-23)39(63)53-35(22(4)6-2)42(66)49-26(13-14-31(45)57)37(61)51-28(17-32(46)58)38(62)52-29/h9-12,21-22,25-30,34-35,56H,5-8,13-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,65)(H,49,66)(H,50,60)(H,51,61)(H,52,62)(H,53,63)(H,54,64) |
| InChIKey | SILDPWPVKZETMP-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 |