| SpectraBase Compound ID | 4cmS3QTYBFy |
|---|---|
| InChI | InChI=1S/C82H54O52/c83-24-1-14(71(112)133-81-69-67(129-76(117)19-7-29(88)50(98)59(107)41(19)43-21(78(119)131-69)9-31(90)52(100)61(43)109)65-35(125-81)12-122-72(113)15-3-25(84)46(94)55(103)37(15)39-17(74(115)127-65)5-27(86)48(96)57(39)105)2-34(45(24)93)124-64-23(11-33(92)54(102)63(64)111)80(121)134-82-70-68(130-77(118)20-8-30(89)51(99)60(108)42(20)44-22(79(120)132-70)10-32(91)53(101)62(44)110)66-36(126-82)13-123-73(114)16-4-26(85)47(95)56(104)38(16)40-18(75(116)128-66)6-28(87)49(97)58(40)106/h1-11,35-36,65-70,81-111H,12-13H2/t35-,36-,65-,66-,67+,68+,69-,70-,81-,82-/m1/s1 |
| InChIKey | BZAFROBDXRJYTQ-JVEQELPQSA-N |
| Mol Weight | 1871.3 g/mol |
| Molecular Formula | C82H54O52 |
| Exact Mass | 1870.158112 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BU8EwGhp4Id |
|---|---|
| Name | AGRIMONIIN |
| Compound Number | XIII |
| Copyright | Copyright © 2016-2025 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C82H54O52 |
| InChI | InChI=1S/C82H54O52/c83-24-1-14(71(112)133-81-69-67(129-76(117)19-7-29(88)50(98)59(107)41(19)43-21(78(119)131-69)9-31(90)52(100)61(43)109)65-35(125-81)12-122-72(113)15-3-25(84)46(94)55(103)37(15)39-17(74(115)127-65)5-27(86)48(96)57(39)105)2-34(45(24)93)124-64-23(11-33(92)54(102)63(64)111)80(121)134-82-70-68(130-77(118)20-8-30(89)51(99)60(108)42(20)44-22(79(120)132-70)10-32(91)53(101)62(44)110)66-36(126-82)13-123-73(114)16-4-26(85)47(95)56(104)38(16)40-18(75(116)128-66)6-28(87)49(97)58(40)106/h1-11,35-36,65-70,81-111H,12-13H2/t35-,36-,65-,66-,67+,68+,69-,70-,81-,82-/m1/s1 |
| InChIKey | BZAFROBDXRJYTQ-JVEQELPQSA-N |
| Literature Reference Author | D.N.OLENNIKOV,N.I.KASHCHENKO,N.K.CHIRIKOVA,S.S.KUZMINA |
| Literature Reference Citation | MOLECULES,20,224(2015) |
| Literature Reference DOI | 10.3390/molecules20010224 |
| Molecular Weight | 1871.300 g/mol |
| Solvent | CD3OD |
| Source File Reference | UWPA2015 |