Spektraris NMR

Common Name: Taxa-4(20),11-diene-2α,5α,7β,9α,10β,13α-hexol, hexaacetate

Synonyms: 2α,5α,7β,9α,10β,13α-hexaacetoxy-4(20),11(12)-taxadiene

CAS Registry Number: 27854-04-2

InChI: InChI=1S/C32H44O12/c1-14-23(39-16(3)33)12-22-28(42-19(6)36)27-15(2)24(40-17(4)34)13-25(41-18(5)35)32(27,11)30(44-21(8)38)29(43-20(7)37)26(14)31(22,9)10/h22-25,27-30H,2,12-13H2,1,3-11H3/t22-,23-,24-,25-,27-,28+,29+,30-,32+/m0/s1

InChIKey: InChIKey=VOUULHDFPJAWEH-KYYDYRBASA-N

Formula: C32H44O12

Molecular Weight: 620.68

Exact Mass: 620.28328

NMR Solvent: CDCl3

MHz: 400.0

Calibration: Proton NMR reference not mentioned. Carbon NMR calibrated TMS.

NMR references: Ettouati, L., Ahond, A., Convert, O., Poupat, C., and Potier, P. (1989). Plants from New Caledonia .124. Taxanes Isolated from the Trunk Bark of Austrotaxus-Spicata Compton (taxaceae). Bull. Soc. Chim. Fr. 687–694.

Rao, K.V., and Juchum, J. (1998). Taxanes from the bark of Taxus brevifolia. Phytochemistry 47, 1315–1324.

Species: Taxus

Notes: Reference containing proton NMR data is written in French language. Proton NMR data contains 2 chemical shifts assigned to proton at position 3 which seems to be an error. Therefore we tabulated chemical shift at 5.98 and 3.22 ppm without assignments. Proton assignments missing for positions 1, 3, 6, and 16 from literature. Carbon NMR assignments missing from literature (Rao and Juchum 1998).