For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

tri-o-Thymotide

View entire compound with spectra: 2 NMR, 1 FTIR, 1 Raman, and 1 MS (GC)

tri-o-Thymotide
SpectraBase Compound ID 54H2UvXQiBw
InChI InChI=1S/C33H36O6/c1-16(2)22-13-10-19(7)25-28(22)37-32(35)26-20(8)11-14-23(17(3)4)29(26)39-33(36)27-21(9)12-15-24(18(5)6)30(27)38-31(25)34/h10-18H,1-9H3
InChIKey ZIKHLMVJGCYVAC-UHFFFAOYSA-N
Mol Weight 528.6 g/mol
Molecular Formula C33H36O6
Exact Mass 528.251189 g/mol

Raman Spectrum

Raman Spectrum

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID Jp8iSDlfFgA
Name tri-o-Thymotide
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 528.251188873 u
Formula C33H36O6
InChI InChI=1S/C33H36O6/c1-16(2)22-13-10-19(7)25-28(22)37-32(35)26-20(8)11-14-23(17(3)4)29(26)39-33(36)27-21(9)12-15-24(18(5)6)30(27)38-31(25)34/h10-18H,1-9H3
InChIKey ZIKHLMVJGCYVAC-UHFFFAOYSA-N
Molecular Weight 528.645 g/mol
SMILES C1(C2=C(OC(C3=C(C=CC(=C3OC(C=3C(O1)=C(C=CC3C)C(C)C)=O)C(C)C)C)=O)C(C(C)C)=CC=C2C)=O
Spectrum/Structure Validation Score (Raman) 0.975526