| SpectraBase Compound ID | IuOBSEl00dJ |
|---|---|
| InChI | InChI=1S/C41H63N11O12S2/c1-5-20(3)32(39(62)45-16-31(44)56)51-38(61)29-8-7-13-52(29)41(64)28-19-66-65-18-24(42)34(57)46-25(14-22-9-11-23(54)12-10-22)36(59)50-33(21(4)6-2)40(63)48-27(17-53)37(60)47-26(15-30(43)55)35(58)49-28/h9-12,20-21,24-29,32-33,53-54H,5-8,13-19,42H2,1-4H3,(H2,43,55)(H2,44,56)(H,45,62)(H,46,57)(H,47,60)(H,48,63)(H,49,58)(H,50,59)(H,51,61) |
| InChIKey | XMINXPSYULINQV-UHFFFAOYSA-N |
| Mol Weight | 966.1 g/mol |
| Molecular Formula | C41H63N11O12S2 |
| Exact Mass | 965.409909 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | PEHHR62bbS |
|---|---|
| Name | Isotocin |
| CAS Registry Number | 550-21-0 |
| 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 | C41H63N11O12S2 |
| InChI | InChI=1S/C41H63N11O12S2/c1-5-20(3)32(39(62)45-16-31(44)56)51-38(61)29-8-7-13-52(29)41(64)28-19-66-65-18-24(42)34(57)46-25(14-22-9-11-23(54)12-10-22)36(59)50-33(21(4)6-2)40(63)48-27(17-53)37(60)47-26(15-30(43)55)35(58)49-28/h9-12,20-21,24-29,32-33,53-54H,5-8,13-19,42H2,1-4H3,(H2,43,55)(H2,44,56)(H,45,62)(H,46,57)(H,47,60)(H,48,63)(H,49,58)(H,50,59)(H,51,61) |
| InChIKey | XMINXPSYULINQV-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 |