| SpectraBase Compound ID | DA64hg1uklQ |
|---|---|
| InChI | InChI=1S/C89H136N18O39S6/c1-42(108)127-38-61-68(131-46(5)112)72(135-50(9)116)76(139-54(13)120)80(143-61)103-86(149)95-34-59(35-96-87(150)104-81-77(140-55(14)121)73(136-51(10)117)69(132-47(6)113)62(144-81)39-128-43(2)109)101-65(124)26-20-17-23-29-91-84(147)93-32-58(100-67(126)28-22-19-25-31-99-107-90)33-94-85(148)92-30-24-18-21-27-66(125)102-60(36-97-88(151)105-82-78(141-56(15)122)74(137-52(11)118)70(133-48(7)114)63(145-82)40-129-44(3)110)37-98-89(152)106-83-79(142-57(16)123)75(138-53(12)119)71(134-49(8)115)64(146-83)41-130-45(4)111/h58-64,68-83H,17-41H2,1-16H3,(H,100,126)(H,101,124)(H,102,125)(H2,91,93,147)(H2,92,94,148)(H2,95,103,149)(H2,96,104,150)(H2,97,105,151)(H2,98,106,152)/t58?,59?,60?,61-,62-,63-,64+,68-,69-,70-,71+,72+,73+,74+,75-,76+,77+,78+,79-,80-,81+,82+/m1/s1 |
| InChIKey | JIAIBMLFISHDDP-KLWKLIFUSA-N |
| Mol Weight | 2274.5 g/mol |
| Molecular Formula | C89H136N18O39S6 |
| Exact Mass | 2272.753634 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | GaBvPEVWN49 |
|---|---|
| Name | JIAIBMLFISHDDP-KLWKLIFUSA-N |
| Compound Number | 12 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C89H136N18O39S6 |
| InChI | InChI=1S/C89H136N18O39S6/c1-42(108)127-38-61-68(131-46(5)112)72(135-50(9)116)76(139-54(13)120)80(143-61)103-86(149)95-34-59(35-96-87(150)104-81-77(140-55(14)121)73(136-51(10)117)69(132-47(6)113)62(144-81)39-128-43(2)109)101-65(124)26-20-17-23-29-91-84(147)93-32-58(100-67(126)28-22-19-25-31-99-107-90)33-94-85(148)92-30-24-18-21-27-66(125)102-60(36-97-88(151)105-82-78(141-56(15)122)74(137-52(11)118)70(133-48(7)114)63(145-82)40-129-44(3)110)37-98-89(152)106-83-79(142-57(16)123)75(138-53(12)119)71(134-49(8)115)64(146-83)41-130-45(4)111/h58-64,68-83H,17-41H2,1-16H3,(H,100,126)(H,101,124)(H,102,125)(H2,91,93,147)(H2,92,94,148)(H2,95,103,149)(H2,96,104,150)(H2,97,105,151)(H2,98,106,152)/t58?,59?,60?,61-,62-,63-,64+,68-,69-,70-,71+,72+,73+,74+,75-,76+,77+,78+,79-,80-,81+,82+/m1/s1 |
| InChIKey | JIAIBMLFISHDDP-KLWKLIFUSA-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 | 2274.516 g/mol |
| Sample ID | 27880 |
| Solvent | CDCl3 |