| SpectraBase Compound ID | 1SJuiDFDnBB |
|---|---|
| InChI | InChI=1S/C66H64N18O12S2/c85-55-43-17-7-29-81(43)63(93)39-13-3-25-53(69-39)77-59(89)47-31-35(33-83(47)65(95)41-15-5-23-51(71-41)75-57(87)45-19-9-27-79(45)61(91)37-11-1-21-49(67-37)73-55)97-98-36-32-48-60(90)78-54-26-4-14-40(70-54)64(94)82-30-8-18-44(82)56(86)74-50-22-2-12-38(68-50)62(92)80-28-10-20-46(80)58(88)76-52-24-6-16-42(72-52)66(96)84(48)34-36/h1-6,11-16,21-26,35-36,43-48H,7-10,17-20,27-34H2,(H,67,73,85)(H,68,74,86)(H,69,77,89)(H,70,78,90)(H,71,75,87)(H,72,76,88)/t35-,36-,43-,44-,45-,46-,47-,48-/m0/s1 |
| InChIKey | ORHRGWBEHHWOAL-ZKELAAQISA-N |
| Mol Weight | 1365.5 g/mol |
| Molecular Formula | C66H64N18O12S2 |
| Exact Mass | 1364.439252 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Lf5Dn117pWK |
|---|---|
| Name | ORHRGWBEHHWOAL-ZKELAAQISA-N |
| Compound Number | 3 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C66H64N18O12S2 |
| InChI | InChI=1S/C66H64N18O12S2/c85-55-43-17-7-29-81(43)63(93)39-13-3-25-53(69-39)77-59(89)47-31-35(33-83(47)65(95)41-15-5-23-51(71-41)75-57(87)45-19-9-27-79(45)61(91)37-11-1-21-49(67-37)73-55)97-98-36-32-48-60(90)78-54-26-4-14-40(70-54)64(94)82-30-8-18-44(82)56(86)74-50-22-2-12-38(68-50)62(92)80-28-10-20-46(80)58(88)76-52-24-6-16-42(72-52)66(96)84(48)34-36/h1-6,11-16,21-26,35-36,43-48H,7-10,17-20,27-34H2,(H,67,73,85)(H,68,74,86)(H,69,77,89)(H,70,78,90)(H,71,75,87)(H,72,76,88)/t35-,36-,43-,44-,45-,46-,47-,48-/m0/s1 |
| InChIKey | ORHRGWBEHHWOAL-ZKELAAQISA-N |
| Literature Reference Author | S.OTTO,S.KUBIK |
| Literature Reference Citation | J.AM.CHEM.SOC.,125,7804(2003) |
| Literature Reference DOI | 10.1021/ja0351589 |
| Molecular Weight | 1365.468 g/mol |
| Sample ID | 41555 |
| Solvent | DMSO-D6 |