| SpectraBase Compound ID | GZSpB3GBg6t |
|---|---|
| InChI | InChI=1S/C66H113N7O45S3/c74-9-19-28(83)30(85)39(94)55(103-19)72-65(120)68-6-17(7-69-66(121)73-56-40(95)31(86)29(84)20(10-75)104-56)71-27(82)4-2-1-3-5-67-64(119)70-8-18-48-32(87)41(96)57(105-18)113-49-21(11-76)107-59(43(98)34(49)89)115-51-23(13-78)109-61(45(100)36(51)91)117-53-25(15-80)111-63(47(102)38(53)93)118-54-26(16-81)110-62(46(101)37(54)92)116-52-24(14-79)108-60(44(99)35(52)90)114-50-22(12-77)106-58(112-48)42(97)33(50)88/h17-26,28-63,74-81,83-102H,1-16H2,(H,71,82)(H2,67,70,119)(H2,68,72,120)(H2,69,73,121)/t17?,18-,19-,20-,21-,22-,23-,24-,25+,26-,28-,29-,30+,31+,32-,33-,34+,35-,36-,37-,38+,39-,40+,41-,42-,43+,44-,45-,46-,47+,48-,49-,50-,51-,52-,53+,54-,55+,56+,57-,58-,59-,60-,61-,62-,63+/m0/s1 |
| InChIKey | KSSMUBMXURZWQZ-CTNIBNKVSA-N |
| Mol Weight | 1820.8 g/mol |
| Molecular Formula | C66H113N7O45S3 |
| Exact Mass | 1819.593118 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6sZLC22njYV |
|---|---|
| Name | KSSMUBMXURZWQZ-CTNIBNKVSA-N |
| Compound Number | 28 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C66H113N7O45S3 |
| InChI | InChI=1S/C66H113N7O45S3/c74-9-19-28(83)30(85)39(94)55(103-19)72-65(120)68-6-17(7-69-66(121)73-56-40(95)31(86)29(84)20(10-75)104-56)71-27(82)4-2-1-3-5-67-64(119)70-8-18-48-32(87)41(96)57(105-18)113-49-21(11-76)107-59(43(98)34(49)89)115-51-23(13-78)109-61(45(100)36(51)91)117-53-25(15-80)111-63(47(102)38(53)93)118-54-26(16-81)110-62(46(101)37(54)92)116-52-24(14-79)108-60(44(99)35(52)90)114-50-22(12-77)106-58(112-48)42(97)33(50)88/h17-26,28-63,74-81,83-102H,1-16H2,(H,71,82)(H2,67,70,119)(H2,68,72,120)(H2,69,73,121)/t17?,18-,19-,20-,21-,22-,23-,24-,25+,26-,28-,29-,30+,31+,32-,33-,34+,35-,36-,37-,38+,39-,40+,41-,42-,43+,44-,45-,46-,47+,48-,49-,50-,51-,52-,53+,54-,55+,56+,57-,58-,59-,60-,61-,62-,63+/m0/s1 |
| InChIKey | KSSMUBMXURZWQZ-CTNIBNKVSA-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 | 1820.823 g/mol |
| Sample ID | 27887 |
| Solvent | D2O |