| SpectraBase Compound ID | 5boFZRwD3N7 |
|---|---|
| InChI | InChI=1S/C91H140O35/c1-22-36-99-71-64-57(50-92-15)113-85(78(71)106-43-29-8)121-65-58(51-93-16)115-87(80(108-45-31-10)72(65)100-37-23-2)123-67-60(53-95-18)117-89(82(110-47-33-12)74(67)102-39-25-4)125-69-62(55-97-20)119-91(84(112-49-35-14)76(69)104-41-27-6)126-70-63(56-98-21)118-90(83(111-48-34-13)77(70)105-42-28-7)124-68-61(54-96-19)116-88(81(109-46-32-11)75(68)103-40-26-5)122-66-59(52-94-17)114-86(120-64)79(107-44-30-9)73(66)101-38-24-3/h22-35,57-91H,1-14,36-56H2,15-21H3/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75+,76+,77+,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-/m1/s1 |
| InChIKey | AEGWZHXMECZMAQ-CUVGCOKVSA-N |
| Mol Weight | 1794.1 g/mol |
| Molecular Formula | C91H140O35 |
| Exact Mass | 1792.917516 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3bDeum3WMZU |
|---|---|
| Name | HEPTAKIS-(2,3-DI-O-ALLYL-6-O-METHYL)-BETA-CYCLODEXTRIN |
| Compound Number | 12 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C91H140O35 |
| InChI | InChI=1S/C91H140O35/c1-22-36-99-71-64-57(50-92-15)113-85(78(71)106-43-29-8)121-65-58(51-93-16)115-87(80(108-45-31-10)72(65)100-37-23-2)123-67-60(53-95-18)117-89(82(110-47-33-12)74(67)102-39-25-4)125-69-62(55-97-20)119-91(84(112-49-35-14)76(69)104-41-27-6)126-70-63(56-98-21)118-90(83(111-48-34-13)77(70)105-42-28-7)124-68-61(54-96-19)116-88(81(109-46-32-11)75(68)103-40-26-5)122-66-59(52-94-17)114-86(120-64)79(107-44-30-9)73(66)101-38-24-3/h22-35,57-91H,1-14,36-56H2,15-21H3/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75+,76+,77+,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-/m1/s1 |
| InChIKey | AEGWZHXMECZMAQ-CUVGCOKVSA-N |
| Literature Reference Author | T.KRAUS,M.BUDESINSKY,J.ZAVADA |
| Literature Reference Citation | J.ORG.CHEM.,66,4595(2001) |
| Literature Reference DOI | 10.1021/jo010046q |
| Molecular Weight | 1794.092 g/mol |
| Solvent | CDCl3 |
| Source File Reference | UWMS28045 |