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EMERICELLENE_E;(+)-EMERICELLA-3-E,7-E,22-TRIEN-17-BETA-AL-16-OIC_ACID
SpectraBase Compound ID Csc4X6S4877
InChI InChI=1S/C25H38O3/c1-18(2)7-6-16-25(24(27)28)22-13-10-19(3)8-5-9-20(4)11-15-23(25)21(17-26)12-14-22/h7,9-10,17,21-23H,5-6,8,11-16H2,1-4H3,(H,27,28)/b19-10+,20-9+/t21-,22-,23-,25+/m1/s1
InChIKey HGOFRFROKBOJJV-GNECPKSISA-N
Mol Weight 386.6 g/mol
Molecular Formula C25H38O3
Exact Mass 386.282095 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2ZFNTWgbnfk
Name EMERICELLENE_E;(+)-EMERICELLA-3-E,7-E,22-TRIEN-17-BETA-AL-16-OIC_ACID
Compound Number 6
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C25H38O3
InChI InChI=1S/C25H38O3/c1-18(2)7-6-16-25(24(27)28)22-13-10-19(3)8-5-9-20(4)11-15-23(25)21(17-26)12-14-22/h7,9-10,17,21-23H,5-6,8,11-16H2,1-4H3,(H,27,28)/b19-10+,20-9+/t21-,22-,23-,25+/m1/s1
InChIKey HGOFRFROKBOJJV-GNECPKSISA-N
Literature Reference Author Y.M.XU,P.ESPINOSA-ARTILES,M.X.LIU,A.E.ARNOLD,A.A.L.GUNATILAK A
Literature Reference Citation J.NAT.PROD.,76,2330(2013)
Literature Reference DOI 10.1021/np400762k
Molecular Weight 386.575 g/mol
Solvent CDCl3
Source File Reference UWMZ43619