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NIGRASIN_F;(2-S*,6A-S,11B-R)-6A,11B-DIHYDRO-5,6A,9-TRIHYDROXY-2-(1-METHYLETHENYL)-11B-(3-METHYL-2-BUTEN-1-YL)-1-H,2-H,6-H-BENZO

View entire compound with spectra: 1 NMR, and 1 MS (GC)

NIGRASIN_F;(2-S*,6A-S,11B-R)-6A,11B-DIHYDRO-5,6A,9-TRIHYDROXY-2-(1-METHYLETHENYL)-11B-(3-METHYL-2-BUTEN-1-YL)-1-H,2-H,6-H-BENZO
SpectraBase Compound ID BUpCzsRRIfS
InChI InChI=1S/C25H24O7/c1-12(2)7-8-24-16-6-5-14(26)9-20(16)31-25(24,29)23(28)21-17(27)11-19-15(22(21)32-24)10-18(30-19)13(3)4/h5-7,9,11,18,26-27,29H,3,8,10H2,1-2,4H3/t18-,24+,25+/m0/s1
InChIKey HUMOTOGWFSSVMP-PISWEHOVSA-N
Mol Weight 436.46 g/mol
Molecular Formula C25H24O7
Exact Mass 436.152203 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID CTLZDg6cSFD
Name Nigrasin F
Appearance Yellowish oil
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C25H24O7
InChI InChI=1S/C25H24O7/c1-12(2)7-8-24-16-6-5-14(26)9-20(16)31-25(24,29)23(28)21-17(27)11-19-15(22(21)32-24)10-18(30-19)13(3)4/h5-7,9,11,18,26-27,29H,3,8,10H2,1-2,4H3/t18-,24+,25+/m0/s1
InChIKey HUMOTOGWFSSVMP-PISWEHOVSA-N
Instrument Name Agilent 5973N, VG Autospec-3000, Finnigan MAT 95
Ionization Type EI
Literature Reference DOI 10.1021/np100907d
Molecular Weight 436.460 g/mol
Optical Rotation [a]D25 = +66 (c = 0.2, acetone)
Reported Formula C25H24O7
SMILES Oc1ccc2c(O[C@]3([C@@]2(Oc2c(c(cc4c2C[C@](O4)(C(C)=C)[H])O)C3=O)CC=C(C)C)O)c1
SPLASH splash10-0gb9-9821000000-2fd1b1b3d7594505b291
Source of Spectrum G4-74-SM28-6
Wiley ID 1852091