| SpectraBase Compound ID | CYzPjua9xKZ |
|---|---|
| InChI | InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29-,30-,31+,32-,33-,34-,35-,36+,37+,38+,39-,40+,41-,42+,43-,44-,45+,46+,47+,48-,49-,50-/m0/s1 |
| InChIKey | REJLGAUYTKNVJM-HYCAYFMNSA-N |
| Mol Weight | 1034.2 g/mol |
| Molecular Formula | C50H83NO21 |
| Exact Mass | 1033.545759 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1jo5MGaDFAo |
|---|---|
| Name | TOMATINE |
| Compound Number | 2 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C50H83NO21 |
| InChI | InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29-,30-,31+,32-,33-,34-,35-,36+,37+,38+,39-,40+,41-,42+,43-,44-,45+,46+,47+,48-,49-,50-/m0/s1 |
| InChIKey | REJLGAUYTKNVJM-HYCAYFMNSA-N |
| Literature Reference Author | H.MANABE,A.TAKEMOTO,H.MAEHARA,M.OHNO,Y.MURAKAMI,S.ITOH,T.NOH ARA |
| Literature Reference Citation | CHEM.PHARM.BULL.,59,1406(2011) |
| Literature Reference DOI | 10.1248/cpb.59.1406 |
| Molecular Weight | 1034.203 g/mol |
| Source File Reference | UWIR3720 |