![2-[4-(METHYLAMINO)-3-NITROBENZYL]-ALPHA-CYCLODEXTRIN](/api/spectrum/49y1u0z5fmI/structure.png?h=300&w=458 "2-[4-(METHYLAMINO)-3-NITROBENZYL]-ALPHA-CYCLODEXTRIN")
| SpectraBase Compound ID | A1AdJaOy2m |
|---|---|
| InChI | InChI=1S/C44H68N2O32/c1-45-13-3-2-12(4-14(13)46(64)65)11-66-38-31(63)37-20(10-52)72-44(38)78-36-19(9-51)71-42(30(62)25(36)57)76-34-17(7-49)69-40(28(60)23(34)55)74-32-15(5-47)67-39(26(58)21(32)53)73-33-16(6-48)68-41(27(59)22(33)54)75-35-18(8-50)70-43(77-37)29(61)24(35)56/h2-4,15-45,47-63H,5-11H2,1H3/t15-,16+,17+,18+,19+,20-,21-,22+,23+,24+,25+,26-,27+,28+,29+,30+,31+,32-,33+,34+,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-/m0/s1 |
| InChIKey | LBRCMUYNDMDJEL-GZMCGRETSA-N |
| Mol Weight | 1137.0 g/mol |
| Molecular Formula | C44H68N2O32 |
| Exact Mass | 1136.375518 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 49y1u0z5fmI |
|---|---|
| Name | 2-[4-(METHYLAMINO)-3-NITROBENZYL]-ALPHA-CYCLODEXTRIN |
| Copyright | Copyright © 2016-2025 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C44H68N2O32 |
| InChI | InChI=1S/C44H68N2O32/c1-45-13-3-2-12(4-14(13)46(64)65)11-66-38-31(63)37-20(10-52)72-44(38)78-36-19(9-51)71-42(30(62)25(36)57)76-34-17(7-49)69-40(28(60)23(34)55)74-32-15(5-47)67-39(26(58)21(32)53)73-33-16(6-48)68-41(27(59)22(33)54)75-35-18(8-50)70-43(77-37)29(61)24(35)56/h2-4,15-45,47-63H,5-11H2,1H3/t15-,16+,17+,18+,19+,20-,21-,22+,23+,24+,25+,26-,27+,28+,29+,30+,31+,32-,33+,34+,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-/m0/s1 |
| InChIKey | LBRCMUYNDMDJEL-GZMCGRETSA-N |
| Literature Reference Author | D.RONG,H.YE,T.R.BOEHLOW,V.T.D'SOUZA |
| Literature Reference Citation | J.ORG.CHEM.,57,163(1992) |
| Literature Reference DOI | 10.1021/jo00027a031 |
| Molecular Weight | 1137.018 g/mol |
| Solvent | D2O |
| Source File Reference | UWCS560 |