| SpectraBase Compound ID | BNSNV6al2Uy |
|---|---|
| InChI | InChI=1S/C50H80BrN4O15P/c1-28(20-22-52)16-14-17-30(3)49(9)44(51)33(6)42(68-49)32(5)36(56)24-39(65-13)43-45(70-71(61,62)63)48(7,8)50(69-43)25-37(57)31(4)38(67-50)19-15-18-34-26-66-47(54-34)29(2)21-23-53-46(60)41(59)40(58)35(27-64-12)55(10)11/h14-18,20,26,29,31-33,35-45,56-59H,19,21,23-25,27H2,1-13H3,(H,53,60)(H2,61,62,63)/b16-14+,18-15+,28-20+,30-17+/t29-,31+,32+,33+,35+,36+,37-,38+,39+,40-,41-,42+,43+,44-,45-,49+,50-/m0/s1 |
| InChIKey | MBIIYZBJZIEDNW-OBQQBCLGSA-N |
| Mol Weight | 1088.1 g/mol |
| Molecular Formula | C50H80BrN4O15P |
| Exact Mass | 1086.454118 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BBbBKyRc2f8 |
|---|---|
| Name | CALYCULIN-J |
| Compound Number | 2 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C50H78BrN4O15P |
| InChI | InChI=1S/C50H80BrN4O15P/c1-28(20-22-52)16-14-17-30(3)49(9)44(51)33(6)42(68-49)32(5)36(56)24-39(65-13)43-45(70-71(61,62)63)48(7,8)50(69-43)25-37(57)31(4)38(67-50)19-15-18-34-26-66-47(54-34)29(2)21-23-53-46(60)41(59)40(58)35(27-64-12)55(10)11/h14-18,20,26,29,31-33,35-45,56-59H,19,21,23-25,27H2,1-13H3,(H,53,60)(H2,61,62,63)/b16-14+,18-15+,28-20+,30-17+/t29-,31+,32+,33+,35+,36+,37-,38+,39+,40-,41-,42+,43+,44-,45-,49+,50-/m0/s1 |
| InChIKey | MBIIYZBJZIEDNW-OBQQBCLGSA-N |
| Literature Reference Author | S.MATSUNAGA,T.WAKIMOTO,N.FUSETANI |
| Literature Reference Citation | J.ORG.CHEM.,62,2640(1997) |
| Literature Reference DOI | 10.1021/jo961746b |
| Molecular Weight | 1086.065 g/mol |
| Solvent | C6D6 |
| Source File Reference | UWCP8146 |