Taxumairol O

Taxumairol O

Common Name: Taxumairol O

Synonyms:

CAS Registry Number: 272459-72-0

InChI: InChI=1S/C28H42O13/c1-12-17(38-13(2)30)10-28(37)23(35)22-26(8,19(39-14(3)31)9-18(34)27(22,36)11-29)24(41-16(5)33)21(40-15(4)32)20(12)25(28,6)7/h17-19,21-24,29,34-37H,9-11H2,1-8H3/t17-,18-,19-,21+,22-,23-,24-,26+,27-,28+/m0/s1

InChIKey: InChIKey=UKTPGJFEWDPYOU-CDGZCQTISA-N

Formula: C28H42O13

Molecular Weight: 586.63

Exact Mass: 586.2625

NMR Solvent: CDCl3; acetone-d6.

MHz: 500.0

Calibration: Not mentioned.

NMR references: Shen, Y.-C., Lo, K.-L., Chen, C.-Y., and Kuo, Y.-H. (2000). New Taxanes with an Opened Oxetane Ring from the Roots of Taxus mairei. J. Nat. Prod. 63, 720–722.

Species: Taxus

Notes:

Proton NMR Peaks

Position PPM Peak Type J (Hz)
2 4 br s
3 2.58 d 3
5 4.21 br s
6 2 m
6 1.73 m
7 5.57 dd 10.8, 3.9
9 5.78 d 11
10 6.13 d 11
13 5.84 d 9
14 2.4
16 1.58 s
17 1.37 s
18 2.12 s
19 1.11 s
20A 4.3 d 10.4
20B 3.94 d 10.4
OAc-7 2.08 s
OAc-9 2.07 s
OAc-10 2.05 s
OAc-13 1.93 s

Carbon NMR Peaks

Position PPM
1 76
2 73.4
3 44.1
4 78.4
5 69.7
6 32.7
7 69.3
8 47
9 75.8
10 71.4
11 135.9
12 140
13 70.4
14 36.8
15 42.7
16 28.7
17 32.7
18 14.8
19 13.9
20 67.3
OAc-7 168.5
OAc-7 20.1
OAc-9 169.8
OAc-9 20.9
OAc-10 168.5
OAc-10 20.1
OAc-13 170.1
OAc-13 21.1