![6-ISOTHIOCYANATO-N-[BIS-[3-(2,3,4,6-TETRA-O-ACETYL-ALPHA-D-MANNOPYRANOSYL)-THIOUREIDOMETHYL]-METHYL]-HEXANAMIDE](/api/spectrum/Km2hyxyLJOg/structure.png?h=300&w=458 "6-ISOTHIOCYANATO-N-[BIS-[3-(2,3,4,6-TETRA-O-ACETYL-ALPHA-D-MANNOPYRANOSYL)-THIOUREIDOMETHYL]-METHYL]-HEXANAMIDE")
| SpectraBase Compound ID | JzTgG6FIA9w |
|---|---|
| InChI | InChI=1S/C40H58N6O19S3/c1-19(47)56-16-28-31(58-21(3)49)33(60-23(5)51)35(62-25(7)53)37(64-28)45-39(67)42-14-27(44-30(55)12-10-9-11-13-41-18-66)15-43-40(68)46-38-36(63-26(8)54)34(61-24(6)52)32(59-22(4)50)29(65-38)17-57-20(2)48/h27-29,31-38H,9-17H2,1-8H3,(H,44,55)(H2,42,45,67)(H2,43,46,68)/t28-,29-,31-,32-,33+,34+,35+,36+,37+,38+/m1/s1 |
| InChIKey | PCNRXCPYROGWCV-BMEBYPRTSA-N |
| Mol Weight | 1023.1 g/mol |
| Molecular Formula | C40H58N6O19S3 |
| Exact Mass | 1022.291887 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Km2hyxyLJOg |
|---|---|
| Name | 6-ISOTHIOCYANATO-N-[BIS-[3-(2,3,4,6-TETRA-O-ACETYL-ALPHA-D-MANNOPYRANOSYL)-THIOUREIDOMETHYL]-METHYL]-HEXANAMIDE |
| Compound Number | 11 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C40H58N6O19S3 |
| InChI | InChI=1S/C40H58N6O19S3/c1-19(47)56-16-28-31(58-21(3)49)33(60-23(5)51)35(62-25(7)53)37(64-28)45-39(67)42-14-27(44-30(55)12-10-9-11-13-41-18-66)15-43-40(68)46-38-36(63-26(8)54)34(61-24(6)52)32(59-22(4)50)29(65-38)17-57-20(2)48/h27-29,31-38H,9-17H2,1-8H3,(H,44,55)(H2,42,45,67)(H2,43,46,68)/t28-,29-,31-,32-,33+,34+,35+,36+,37+,38+/m1/s1 |
| InChIKey | PCNRXCPYROGWCV-BMEBYPRTSA-N |
| Literature Reference Author | J.M.BENITO,M.GOMEZ-GARCIA,C.O.MELLET,I.BAUSSANNE,J.DEFAYE,J. M.G.FERNANDEZ |
| Literature Reference Citation | J.AM.CHEM.SOC.,126,10355(2004) |
| Literature Reference DOI | 10.1021/ja047864v |
| Molecular Weight | 1023.109 g/mol |
| Sample ID | 27879 |
| Solvent | CDCl3 |