| SpectraBase Compound ID | 7Zhl3Y2yOu1 |
|---|---|
| InChI | InChI=1S/C54H58BrN11O15S/c1-29(2)45(68)60-53-58-43-39(47(70)62-53)56-27-65(43)50-42(81-52(72)33-13-9-6-10-14-33)35(25-78-51(71)32-11-7-5-8-12-32)38(80-50)21-24-82(75,76)26-36-37(19-22-55)79-49(41(36)67)64-28-57-40-44(64)59-54(61-46(69)30(3)4)63-48(40)77-23-20-31-15-17-34(18-16-31)66(73)74/h5-18,27-30,35-38,41-42,49-50,67H,19-26H2,1-4H3,(H,59,61,63,69)(H2,58,60,62,68,70)/t35-,36+,37+,38-,41+,42-,49+,50-/m1/s1 |
| InChIKey | TXFCXIOFXYOGCD-CRPOLTMISA-N |
| Mol Weight | 1213.1 g/mol |
| Molecular Formula | C54H58BrN11O15S |
| Exact Mass | 1211.301794 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | D0GNMM44ZLW |
|---|---|
| Name | TXFCXIOFXYOGCD-CRPOLTMISA-N |
| Compound Number | 42 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C54H58BrN11O15S |
| InChI | InChI=1S/C54H58BrN11O15S/c1-29(2)45(68)60-53-58-43-39(47(70)62-53)56-27-65(43)50-42(81-52(72)33-13-9-6-10-14-33)35(25-78-51(71)32-11-7-5-8-12-32)38(80-50)21-24-82(75,76)26-36-37(19-22-55)79-49(41(36)67)64-28-57-40-44(64)59-54(61-46(69)30(3)4)63-48(40)77-23-20-31-15-17-34(18-16-31)66(73)74/h5-18,27-30,35-38,41-42,49-50,67H,19-26H2,1-4H3,(H,59,61,63,69)(H2,58,60,62,68,70)/t35-,36+,37+,38-,41+,42-,49+,50-/m1/s1 |
| InChIKey | TXFCXIOFXYOGCD-CRPOLTMISA-N |
| Literature Reference Author | C.RICHERT,A.L.ROUGHTON,S.A.BENNER |
| Literature Reference Citation | J.AM.CHEM.SOC.,118,4518(1996) |
| Literature Reference DOI | 10.1021/ja952322m |
| Molecular Weight | 1213.083 g/mol |
| Sample ID | 57113 |
| Solvent | CDCl3 |