Spektraris NMR

Common Name: 7,9-Deacetylbaccatin IV

Synonyms: 7,​9-​Dideacetylbaccatin IV

CAS Registry Number: 166662-46-0

InChI: InChI=1S/C28H40O12/c1-12-17(37-13(2)29)10-28(35)24(39-15(4)31)22-26(8,18(33)9-19-27(22,11-36-19)40-16(5)32)23(34)21(38-14(3)30)20(12)25(28,6)7/h17-19,21-24,33-35H,9-11H2,1-8H3/t17-,18-,19+,21+,22-,23-,24-,26+,27-,28+/m0/s1

InChIKey: InChIKey=LIFLKOJGJVAOKK-XZYLXXQVSA-N

Formula: C28H40O12

Molecular Weight: 568.61

Exact Mass: 568.252

NMR Solvent: CDCl3

MHz: 500.0

Calibration: Residual solvent 7.25 ppm and 77.0 ppm for proton and carbon nmr respectively.

NMR references: Zamir, L.O., Nedea, M.E., Zhou, Z.-H., Bélair, S., Caron, G., Sauriol, F., Jacqmain, E., Jean, F.I., Garneau, F.-X., and Mamer, O. (1995). Taxus canadensis taxanes: structures and stereochemistry. Canadian Journal of Chemistry 73, 655–665.

Species: Taxus

Notes: Coupling constant missing for doublet at position 3. Numerous carbon NMR assignments are missing and some assignments remain ambigious, therefore we have not included 13C NMR data from literature reference.