1β,7β-Dihydroxy-4β,20-epoxy-2α,5α,9α,10β,13α-pentaacetoxy-tax-11-ene

1β,7β-Dihydroxy-4β,20-epoxy-2α,5α,9α,10β,13α-pentaacetoxy-tax-11-ene

Common Name: 1β,7β-Dihydroxy-4β,20-epoxy-2α,5α,9α,10β,13α-pentaacetoxy-tax-11-ene

Synonyms: 2α,5α,9α,10β,13α-pentaacetoxy-4β,20-epoxytax-11-ene-1β,7β-diol

CAS Registry Number: 151716-26-6

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-RRHJOLCQSA-N

Formula: C30H42O13

Molecular Weight: 610.65

Exact Mass: 610.2625

NMR Solvent: acetone-d6

MHz: 500.0

Calibration: Residual solvent 2.04 ppm and 29.8 ppm for proton and carbon respectively.

NMR references: Chu, A., Davin, L.B., Zajicek, J., Lewis, N.G., and Croteau, R. (1993). Intramolecular acyl migrations in taxanes from Taxus brevifolia. Phytochemistry 34, 473–476.

Species: Taxus

Notes: Carbon NMR data not available.

Proton NMR Peaks

Position PPM Peak Type J (Hz)
2 5.49 d 3
3 3.11 d 3
5 4.07 t 3
1.84 m
2 m
7 4.24 dd 11, 5.5
9 6.2 s
10 6.2 s
13 6.03 m
14α 1.84 m
14β 2.5 dd 14.5, 9.5
16 1.16 s
17 1.63 s
18 2.19 d 1.5
19 1.21 s
20 2.27 d 5
20' 3.6 d 5
COMe 1.96 s
COMe 2.02 s
COMe 2.12 s
COMe 2.14 s
COMe 2.24 s