Spektraris NMR

Common Name: 10-(β-hydroxybutyrl)-10-deacetylcephalomannine

Synonyms: 10-(β-hydroxybutyrl)-10-deacetyltaxol B

CAS Registry Number: 90332-69-7

InChI: InChI=1S/C47H57NO15/c1-9-24(2)41(55)48-35(28-16-12-10-13-17-28)36(53)43(57)60-30-22-47(58)40(62-42(56)29-18-14-11-15-19-29)38-45(8,31(51)21-32-46(38,23-59-32)63-27(5)50)39(54)37(61-33(52)20-25(3)49)34(26(30)4)44(47,6)7/h9-19,25,30-32,35-38,40,49,51,53,58H,20-23H2,1-8H3,(H,48,55)/b24-9+/t25?,30-,31-,32+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1

InChIKey: InChIKey=RGIOWJFHWLDTRO-UALPTHTNSA-N

Formula: C47H57N1O15

Molecular Weight: 875.95

Exact Mass: 875.3728

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: Note reference written in French and therefore description of butyrate protons is not totally clear. Relative stereochemistry not reported for protons at positions 6. Coupling constants were not measured accurately. Aromatic protons not well described.