| SpectraBase Compound ID | K8MrOPcM79W |
|---|---|
| InChI | InChI=1S/C48H64O27/c1-5-22-24(26(42(62)64-3)17-68-44(22)74-47-40(60)36(56)33(53)28(15-49)71-47)13-31(51)67-19-30-35(55)38(58)39(59)46(73-30)66-12-11-20-7-9-21(10-8-20)70-32(52)14-25-23(6-2)45(69-18-27(25)43(63)65-4)75-48-41(61)37(57)34(54)29(16-50)72-48/h5-10,17-18,24-25,28-30,33-41,44-50,53-61H,11-16,19H2,1-4H3/b22-5+,23-6+/t24?,25?,28-,29-,30+,33-,34+,35-,36+,37-,38-,39+,40-,41-,44?,45?,46-,47+,48+/m1/s1 |
| InChIKey | SMSRUMQQXKEQCV-WINXRPLJSA-N |
| Mol Weight | 1073.0 g/mol |
| Molecular Formula | C48H64O27 |
| Exact Mass | 1072.363497 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KiKRYDBGBeU |
|---|---|
| Name | Secoiridoid glucoside gl3 |
| CAS Registry Number | 60037-39-0 |
| Copyright | Copyright © 2002-2025 Wiley-VCH GmbH. All Rights Reserved. |
| Formula | C48H64O27 |
| InChI | InChI=1S/C48H64O27/c1-5-22-24(26(42(62)64-3)17-68-44(22)74-47-40(60)36(56)33(53)28(15-49)71-47)13-31(51)67-19-30-35(55)38(58)39(59)46(73-30)66-12-11-20-7-9-21(10-8-20)70-32(52)14-25-23(6-2)45(69-18-27(25)43(63)65-4)75-48-41(61)37(57)34(54)29(16-50)72-48/h5-10,17-18,24-25,28-30,33-41,44-50,53-61H,11-16,19H2,1-4H3/b22-5+,23-6+/t24?,25?,28-,29-,30+,33-,34+,35-,36+,37-,38-,39+,40-,41-,44?,45?,46-,47+,48+/m1/s1 |
| InChIKey | SMSRUMQQXKEQCV-WINXRPLJSA-N |
| Instrument Name | Varian XL-100 |
| Literature Reference | R.T. Calonde, C. Wong, A.I.Tsai, J. Am. Chem. Soc. 98, 3007 (1976). |
| NMR Standard | Dioxane |
| Origin | Chemical Concepts. A Wiley Division. Weinheim, Germany |
| Solvent | D2O |