![8-O-(3-[4-[N(ALPHA)-TERT.-BUTOXYCARBONYL-L-LEUCINOYLAMINO]-PHENYL]-PROPANOYL)-8-O-DEBUTANOYL-THAPSIGARGIN](/api/spectrum/EwEmNba2mjY/structure.png?h=300&w=458 "8-O-(3-[4-[N(ALPHA)-TERT.-BUTOXYCARBONYL-L-LEUCINOYLAMINO]-PHENYL]-PROPANOYL)-8-O-DEBUTANOYL-THAPSIGARGIN")
| SpectraBase Compound ID | KvQmDztrfxV |
|---|---|
| InChI | InChI=1S/C50H72N2O15/c1-13-15-16-17-18-19-36(54)63-41-39-38(30(6)40(41)64-44(57)29(5)14-2)42-50(61,49(12,60)45(58)65-42)35(27-48(39,11)66-31(7)53)62-37(55)25-22-32-20-23-33(24-21-32)51-43(56)34(26-28(3)4)52-46(59)67-47(8,9)10/h14,20-21,23-24,28,34-35,39-42,60-61H,13,15-19,22,25-27H2,1-12H3,(H,51,56)(H,52,59)/b29-14-/t34-,35-,39+,40-,41-,42-,48-,49+,50+/m0/s1 |
| InChIKey | KQRLGEXHJSJYNQ-FVBHKTRSSA-N |
| Mol Weight | 941.1 g/mol |
| Molecular Formula | C50H72N2O15 |
| Exact Mass | 940.49327 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | EwEmNba2mjY |
|---|---|
| Name | 8-O-(3-[4-[N(ALPHA)-TERT.-BUTOXYCARBONYL-L-LEUCINOYLAMINO]-PHENYL]-PROPANOYL)-8-O-DEBUTANOYL-THAPSIGARGIN |
| Compound Number | 11 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C50H72N2O15 |
| InChI | InChI=1S/C50H72N2O15/c1-13-15-16-17-18-19-36(54)63-41-39-38(30(6)40(41)64-44(57)29(5)14-2)42-50(61,49(12,60)45(58)65-42)35(27-48(39,11)66-31(7)53)62-37(55)25-22-32-20-23-33(24-21-32)51-43(56)34(26-28(3)4)52-46(59)67-47(8,9)10/h14,20-21,23-24,28,34-35,39-42,60-61H,13,15-19,22,25-27H2,1-12H3,(H,51,56)(H,52,59)/b29-14-/t34-,35-,39+,40-,41-,42-,48-,49+,50+/m0/s1 |
| InChIKey | KQRLGEXHJSJYNQ-FVBHKTRSSA-N |
| Literature Reference Author | C.M.JAKOBSEN,S.R.DENMEADE,J.T.ISAACS,A.GADY,C.E.OLSEN,S.B.CH RISTENSEN |
| Literature Reference Citation | J.MED.CHEM.,44,4696(2001) |
| Literature Reference DOI | 10.1021/jm010985a |
| Molecular Weight | 941.126 g/mol |
| Sample ID | 45246 |
| Solvent | CDCl3 |