Taxumairol L

Taxumairol L

Common Name: Taxumairol L

Synonyms:

CAS Registry Number: 462644-84-4

InChI: InChI=1S/C32H46O14/c1-14-22(42-16(3)34)11-21-26(44-18(5)36)28-31(10,24(43-17(4)35)12-23(39)32(28,40)13-41-15(2)33)29(46-20(7)38)27(45-19(6)37)25(14)30(21,8)9/h21-24,26-29,39-40H,11-13H2,1-10H3/t21-,22-,23-,24-,26+,27+,28-,29-,31+,32-/m0/s1

InChIKey: InChIKey=ZJWKIKPKHPZTLE-QEBHWLSXSA-N

Formula: C32H46O14

Molecular Weight: 654.7

Exact Mass: 654.2888

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: Shen, Y.-C., Chang, Y.-T., Lin, Y.-C., Lin, C.-L., Kuo, Y.-H., and Chen, C.-Y. (2002). New Taxane Diterpenoids from the Roots of Taiwanese Taxus mairei. Chemical and Pharmaceutical Bulletin 50, 781–787.

Species: Taxus

Notes:

Proton NMR Peaks

Position PPM Peak Type J (Hz)
1 1.8 m
2 5.51 m
3 3.25 d 4.5
5 3.93 br s
6 1.9 m
6 1.7 m
7 5.66 m
9 5.78 d 10.9
10 6.2 d 10.9
13 5.64
14 2.6 m
14 2 m
16 1.7 s
17 1 s
18 2.24 s
19 0.97 s
20A 4.13 d 12
20B 4.51 d 12
2-OAc 2.2 s
7-OAc 2.05 s
9-OAc 2.1 s
10-OAc 1.97 s
13-OAc 2.03 s
20-OAc 2.12 s
OH 3.34 s
OH 3 s

Carbon NMR Peaks

Position PPM
1 47.5
2 72.3
3 43.5
4 77.8
5 69.3
6 31.4
7 68.1
8 45.5
9 75.6
10 71.8
11 134
12 138.8
13 69.4
14 27
15 37
16 25.5
17 31.8
18 15.8
19 14.8
20 65
2-OAc 169.2
2-OAc 20.6
7-OAc 169.5
7-OAc 20.5
9-OAc 171.3
9-OAc 20.3
10-OAc 169
10-OAc 20.2
13-OAc 170.3
13-OAc 21.4
20-OAc 170
20-OAc 20.4