| SpectraBase Compound ID | IT9yOdv7ulK |
|---|---|
| InChI | InChI=1S/C71H112O26/c1-34-25-49(76-12)60(74)67(82-34)90-44-19-22-68(10)43(26-44)17-18-45-46(68)20-23-69(11)47(45)21-24-71(69,75)41(8)88-56-31-53-66(39(6)87-56)96-97-70(33-81-53)32-54(80-16)65(40(7)95-70)94-59-30-52(79-15)63(37(4)86-59)92-55-27-48(73)61(35(2)83-55)91-57-29-51(78-14)64(38(5)85-57)93-58-28-50(77-13)62(36(3)84-58)89-42(9)72/h17,25,34-41,44-48,50-59,61-67,73,75H,18-24,26-33H2,1-16H3/t34-,35+,36-,37+,38+,39+,40+,41-,44+,45-,46+,47+,48+,50+,51-,52-,53+,54-,55-,56-,57-,58+,59-,61+,62-,63+,64+,65+,66+,67+,68+,69+,70-,71+/m1/s1 |
| InChIKey | XMRMWAHPQIKBRO-HBRUVLOZSA-N |
| Mol Weight | 1381.7 g/mol |
| Molecular Formula | C71H112O26 |
| Exact Mass | 1380.744184 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2z7xxXq9cjS |
|---|---|
| Name | #2;PERIPEROXIDE-B;PREGN-5-ENE-3-BETA,17-ALPHA,20S-TRIOL-3-O-(4,6-DIDEOXY-3-METHOXY-2-HEXOSULOSIDE-3-ENE)-20-O-4-O-ACETYL-BETA-CYMAROPYRANOSYL-(1->4)-O-BETA-CYM |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C71H112O26 |
| InChI | InChI=1S/C71H112O26/c1-34-25-49(76-12)60(74)67(82-34)90-44-19-22-68(10)43(26-44)17-18-45-46(68)20-23-69(11)47(45)21-24-71(69,75)41(8)88-56-31-53-66(39(6)87-56)96-97-70(33-81-53)32-54(80-16)65(40(7)95-70)94-59-30-52(79-15)63(37(4)86-59)92-55-27-48(73)61(35(2)83-55)91-57-29-51(78-14)64(38(5)85-57)93-58-28-50(77-13)62(36(3)84-58)89-42(9)72/h17,25,34-41,44-48,50-59,61-67,73,75H,18-24,26-33H2,1-16H3/t34-,35+,36-,37+,38+,39+,40+,41-,44+,45-,46+,47+,48+,50+,51-,52-,53+,54-,55-,56-,57-,58+,59-,61+,62-,63+,64+,65+,66+,67+,68+,69+,70-,71+/m1/s1 |
| InChIKey | XMRMWAHPQIKBRO-HBRUVLOZSA-N |
| Literature Reference Author | J.FENG,R.ZHANG,Y.ZHOU,Z.CHEN,W.TANG,Q.LIU,J.P.ZUO,W.ZHAO |
| Literature Reference Citation | PHYTOCHEM.,69,2716(2008) |
| Literature Reference DOI | 10.1016/j.phytochem.2008.08.015 |
| Molecular Weight | 1381.655 g/mol |
| Sample ID | 63140 |
| Solvent | CDCl3 |