| SpectraBase Compound ID | 1KLBLLzECsn |
|---|---|
| InChI | InChI=1S/C42H64N12O12S2/c1-5-21(4)34-41(65)51-28(16-32(45)57)37(61)49-27(15-31(44)56)38(62)52-29(19-68-67-18-24(43)35(59)48-26(39(63)53-34)14-22-8-10-23(55)11-9-22)42(66)54-12-6-7-30(54)40(64)50-25(13-20(2)3)36(60)47-17-33(46)58/h8-11,20-21,24-30,34,55H,5-7,12-19,43H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,47,60)(H,48,59)(H,49,61)(H,50,64)(H,51,65)(H,52,62)(H,53,63) |
| InChIKey | VIFAMMRBZBWEID-UHFFFAOYSA-N |
| Mol Weight | 993.2 g/mol |
| Molecular Formula | C42H64N12O12S2 |
| Exact Mass | 992.420808 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Y8me2I7L9e |
|---|---|
| Name | Aspartocin |
| CAS Registry Number | 4117-65-1 |
| Comments | REFERENCE WAS ORIGINALLY DIOXANE WITH 126.1 PPM (CS2) PH = 3.0 |
| Copyright | Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved. |
| Formula | C42H64N12O12S2 |
| InChI | InChI=1S/C42H64N12O12S2/c1-5-21(4)34-41(65)51-28(16-32(45)57)37(61)49-27(15-31(44)56)38(62)52-29(19-68-67-18-24(43)35(59)48-26(39(63)53-34)14-22-8-10-23(55)11-9-22)42(66)54-12-6-7-30(54)40(64)50-25(13-20(2)3)36(60)47-17-33(46)58/h8-11,20-21,24-30,34,55H,5-7,12-19,43H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,47,60)(H,48,59)(H,49,61)(H,50,64)(H,51,65)(H,52,62)(H,53,63) |
| InChIKey | VIFAMMRBZBWEID-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 |