5-​Cinnamoyl-​9,​10-​di-​O-​acetyltaxicin I

5-​Cinnamoyl-​9,​10-​di-​O-​acetyltaxicin I

Common Name: 5-​Cinnamoyl-​9,​10-​di-​O-​acetyltaxicin I

Synonyms: 5-​Cinnamoyl-​9,​10-​di​acetyltaxicin I

CAS Registry Number: 156497-29-9

InChI: InChI=1S/C33H40O9/c1-18-23(36)17-33(39)29(38)27-19(2)24(42-25(37)14-13-22-11-9-8-10-12-22)15-16-32(27,7)30(41-21(4)35)28(40-20(3)34)26(18)31(33,5)6/h8-14,24,27-30,38-39H,2,15-17H2,1,3-7H3/b14-13+/t24-,27-,28+,29-,30-,32+,33+/m0/s1

InChIKey: InChIKey=FFNIJPKAAWGXFJ-CLBJOLCOSA-N

Formula: C33H40O9

Molecular Weight: 580.67

Exact Mass: 580.2672

NMR Solvent: CDCl3

MHz: 400.0

Calibration: TMS

NMR references: Appendino, G., Cravotto, G., Enriù, R., Jakupovic, J., Gariboldi, P., Gabetta, B., and Bombardell, E. (1994). Rearranged taxanes from Taxus baccata. Phytochemistry 36, 407–411.

Species: Taxus

Notes: Protons at positions 6 and 7 were not assigned due to peak overlap according to reference.

Proton NMR Peaks

Position PPM Peak Type J (Hz)
2 4.14 t 7
3.41 d 7
5 5.33 br s
9 5.9 d 9.9
10 6.1 d 9.9
14 2.72 br s
16 1.67 s
17 1.29 s
18 2.28 br s
19 1 s
20 5.5 br s
Ac 2.1 s
Ac 2.08 s