Spektraris NMR

Common Name: 7β-Deacetoxy-1β,7α-dihydroxybaccatin I

Synonyms: Hydroxy-1β-deacetyl-7α-baccatine I

CAS Registry Number: 90332-71-1

InChI: InChI=1S/C30H42O13/c1-13-19(39-14(2)31)11-30(37)26(43-18(6)35)24-28(9,20(36)10-21(40-15(3)32)29(24)12-38-29)25(42-17(5)34)23(41-16(4)33)22(13)27(30,7)8/h19-21,23-26,36-37H,10-12H2,1-9H3/t19-,20+,21-,23+,24-,25-,26-,28+,29+,30+/m0/s1

InChIKey: InChIKey=FOEBWBJOXJBODA-TXMDMVPVSA-N

Formula: C30H42O13

Molecular Weight: 610.65

Exact Mass: 610.2625

NMR Solvent: CDCl3

MHz: 400.0

Calibration: TMS

NMR references: Sénilh, V., Blechert, S., Colin, M., Guénard, D., Picot, F., Potier, P., and Varenne, P. (1984). Mise en Évidence de Nouveaux Analogues du Taxol Extraits de Taxus baccata. J. Nat. Prod. 47, 131–137.

Species: Taxus

Notes: Article written in French. No carbon NMR data available. Relative stereochemsitry for protons at positions 6 and 14 not reported. Peak shapes for protons at positions 6 and 13 not reported. Coupling constants (Hz) reported to nearest whole number.