| SpectraBase Compound ID | DLNCY8sJW0m |
|---|---|
| InChI | InChI=1S/C77H112O63/c1-106-8-29-50-57(113-15-36(78)79)64(120-22-43(92)93)71(127-29)135-51-30(9-107-2)129-73(66(122-24-45(96)97)58(51)114-16-37(80)81)137-53-32(11-109-4)131-75(68(124-26-47(100)101)60(53)116-18-39(84)85)139-55-34(13-111-6)133-77(70(126-28-49(104)105)62(55)118-20-41(88)89)140-56-35(14-112-7)132-76(69(125-27-48(102)103)63(56)119-21-42(90)91)138-54-33(12-110-5)130-74(67(123-25-46(98)99)61(54)117-19-40(86)87)136-52-31(10-108-3)128-72(134-50)65(121-23-44(94)95)59(52)115-17-38(82)83/h29-35,50-77H,8-28H2,1-7H3,(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,102,103)(H,104,105)/t29-,30-,31-,32-,33-,34-,35-,50-,51-,52-,53-,54-,55-,56-,57+,58+,59+,60+,61+,62+,63+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-/m1/s1 |
| InChIKey | FXAIVCPPOHDZPB-WALXZLGKSA-N |
| Mol Weight | 2045.7 g/mol |
| Molecular Formula | C77H112O63 |
| Exact Mass | 2044.556025 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | AdcWIpbXOfL |
|---|---|
| Name | HEPTAKIS-(2,3-DI-O-CARBOXYMETHYL-6-O-METHYL)-BETA-CYCLODEXTRIN |
| Compound Number | 14 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C77H112O63 |
| InChI | InChI=1S/C77H112O63/c1-106-8-29-50-57(113-15-36(78)79)64(120-22-43(92)93)71(127-29)135-51-30(9-107-2)129-73(66(122-24-45(96)97)58(51)114-16-37(80)81)137-53-32(11-109-4)131-75(68(124-26-47(100)101)60(53)116-18-39(84)85)139-55-34(13-111-6)133-77(70(126-28-49(104)105)62(55)118-20-41(88)89)140-56-35(14-112-7)132-76(69(125-27-48(102)103)63(56)119-21-42(90)91)138-54-33(12-110-5)130-74(67(123-25-46(98)99)61(54)117-19-40(86)87)136-52-31(10-108-3)128-72(134-50)65(121-23-44(94)95)59(52)115-17-38(82)83/h29-35,50-77H,8-28H2,1-7H3,(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,102,103)(H,104,105)/t29-,30-,31-,32-,33-,34-,35-,50-,51-,52-,53-,54-,55-,56-,57+,58+,59+,60+,61+,62+,63+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-/m1/s1 |
| InChIKey | FXAIVCPPOHDZPB-WALXZLGKSA-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 | 2045.698 g/mol |
| Solvent | DMSO-D6 |
| Source File Reference | UWMS28043 |