![8-O-(12-[N(ALPHA)-TERT.-BUTOXYCARBONYL-L-PHENYLALANINOYLAMINO]-DODECANOYL)-8-O-DEBUTANOYL-THAPSIGARGIN](/api/spectrum/HwzB74edlJW/structure.png?h=300&w=458 "8-O-(12-[N(ALPHA)-TERT.-BUTOXYCARBONYL-L-PHENYLALANINOYLAMINO]-DODECANOYL)-8-O-DEBUTANOYL-THAPSIGARGIN")
| SpectraBase Compound ID | F5u6ei28rWv |
|---|---|
| InChI | InChI=1S/C56H84N2O15/c1-11-13-14-20-26-32-43(61)69-47-45-44(37(4)46(47)70-50(63)36(3)12-2)48-56(67,55(10,66)51(64)71-48)41(35-54(45,9)72-38(5)59)68-42(60)31-27-21-18-16-15-17-19-22-28-33-57-49(62)40(34-39-29-24-23-25-30-39)58-52(65)73-53(6,7)8/h12,23-25,29-30,40-41,45-48,66-67H,11,13-22,26-28,31-35H2,1-10H3,(H,57,62)(H,58,65)/b36-12-/t40-,41-,45+,46-,47-,48-,54-,55+,56+/m0/s1 |
| InChIKey | NHPZYMJGKNFJCO-NTLXYXDSSA-N |
| Mol Weight | 1025.3 g/mol |
| Molecular Formula | C56H84N2O15 |
| Exact Mass | 1024.58717 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HwzB74edlJW |
|---|---|
| Name | 8-O-(12-[N(ALPHA)-TERT.-BUTOXYCARBONYL-L-PHENYLALANINOYLAMINO]-DODECANOYL)-8-O-DEBUTANOYL-THAPSIGARGIN |
| Compound Number | 18O |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C56H84N2O15 |
| InChI | InChI=1S/C56H84N2O15/c1-11-13-14-20-26-32-43(61)69-47-45-44(37(4)46(47)70-50(63)36(3)12-2)48-56(67,55(10,66)51(64)71-48)41(35-54(45,9)72-38(5)59)68-42(60)31-27-21-18-16-15-17-19-22-28-33-57-49(62)40(34-39-29-24-23-25-30-39)58-52(65)73-53(6,7)8/h12,23-25,29-30,40-41,45-48,66-67H,11,13-22,26-28,31-35H2,1-10H3,(H,57,62)(H,58,65)/b36-12-/t40-,41-,45+,46-,47-,48-,54-,55+,56+/m0/s1 |
| InChIKey | NHPZYMJGKNFJCO-NTLXYXDSSA-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 | 1025.287 g/mol |
| Sample ID | 45271 |
| Solvent | CDCl3 |