![21-BETA-O-[(2E)-3,7-DIMETHYL-2,6-OCTADIENOYL]-22-ALPHA-O-(2-METHYLBUTANOYL)-R1-BARRIGENOL](/api/spectrum/BSs3OMA3oxd/structure.png?h=300&w=458 "21-BETA-O-[(2E)-3,7-DIMETHYL-2,6-OCTADIENOYL]-22-ALPHA-O-(2-METHYLBUTANOYL)-R1-BARRIGENOL")
| SpectraBase Compound ID | JaS0t7rrWZK |
|---|---|
| InChI | InChI=1S/C45H72O8/c1-13-28(5)39(51)53-38-37(52-34(48)23-27(4)16-14-15-26(2)3)40(6,7)24-30-29-17-18-32-42(10)21-20-33(47)41(8,9)31(42)19-22-43(32,11)44(29,12)35(49)36(50)45(30,38)25-46/h15,17,23,28,30-33,35-38,46-47,49-50H,13-14,16,18-22,24-25H2,1-12H3/b27-23+/t28?,30-,31?,32+,33-,35-,36+,37-,38-,42-,43+,44-,45-/m0/s1 |
| InChIKey | DJKAFHSPKABGQI-XWMNEONHSA-N |
| Mol Weight | 741.1 g/mol |
| Molecular Formula | C45H72O8 |
| Exact Mass | 740.522719 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BSs3OMA3oxd |
|---|---|
| Name | 21-BETA-O-[(2E)-3,7-DIMETHYL-2,6-OCTADIENOYL]-22-ALPHA-O-(2-METHYLBUTANOYL)-R1-BARRIGENOL |
| Compound Number | 4A |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C45H72O8 |
| InChI | InChI=1S/C45H72O8/c1-13-28(5)39(51)53-38-37(52-34(48)23-27(4)16-14-15-26(2)3)40(6,7)24-30-29-17-18-32-42(10)21-20-33(47)41(8,9)31(42)19-22-43(32,11)44(29,12)35(49)36(50)45(30,38)25-46/h15,17,23,28,30-33,35-38,46-47,49-50H,13-14,16,18-22,24-25H2,1-12H3/b27-23+/t28?,30-,31?,32+,33-,35-,36+,37-,38-,42-,43+,44-,45-/m0/s1 |
| InChIKey | DJKAFHSPKABGQI-XWMNEONHSA-N |
| Literature Reference Author | M.TANG,D.SHEN,Y.HU,S.GAO,S.YU |
| Literature Reference Citation | J.NAT.PROD.,67,1969(2004) |
| Literature Reference DOI | 10.1021/np040013g |
| Molecular Weight | 741.062 g/mol |
| Solvent | C5D5N |
| Source File Reference | UWMZ10416 |