1-Deoxybaccatin VI

1-Deoxybaccatin VI

Common Name: 1-Deoxybaccatin VI

Synonyms: 1β-Dehydroxybaccatin VI

CAS Registry Number: 125037-14-1

InChI: InChI=1S/C37H46O13/c1-18-26(45-19(2)38)15-25-30(49-34(43)24-13-11-10-12-14-24)32-36(9,27(46-20(3)39)16-28-37(32,17-44-28)50-23(6)42)33(48-22(5)41)31(47-21(4)40)29(18)35(25,7)8/h10-14,25-28,30-33H,15-17H2,1-9H3/t25-,26-,27-,28+,30+,31+,32-,33-,36+,37-/m0/s1

InChIKey: InChIKey=JHPBZGSKESVROC-IGIVFXLZSA-N

Formula: C37H46O13

Molecular Weight: 698.75

Exact Mass: 698.293845

NMR Solvent: CDCl3

MHz: 500.0

Calibration: TMS

NMR references: Lin, H.-X., Li, M., Chen, J.-M., and Chen, M.-Q. (2004). Isolation and structure of I-deoxybaccatin VI from the root of taxus chinensis, rehd. var. mairei. Chinese Journal of Chemistry 22, 751–756.

Species: Taxus

Notes:

Proton NMR Peaks

Position PPM Peak Type J (Hz)
1 2.01 dd 9.4, 1.7
2 5.86 dd 5.9, 1.7
3 3.01 d 5.9
5 5.01 d 8.9
6α 2.51 ddd 15.1, 8.9, 8.2
6β 1.87 dd 15.1, 9.3
7 5.57 dd 9.3, 8.2
9 6.01 d 11.2
10 6.19 d 11.2
13 5.95 t 8.3
14α 1.68 dd 15.1, 8.3
14β 2.44 ddd 15.1, 9.4, 8.3
16 1.89 s
17 1.14 s
18 1.98 s
19 1.59
20 4.13 d 8.4
20 4.39 d 8.4
o-Ph 8.07 m
m-Ph 7.47 m
p-Ph 7.61 m
4-COCH3 2.05 s
7-COCH3 2.1 s
9-COCH3 2.11 s
10-COCH3 2.19 s
13-COCH3 2.29 s

Carbon NMR Peaks

Position PPM
1 47
2 71.8
3 44.2
4 81.2
5 83.6
6 34.5
7 71.8
8 45.6
9 75.3
10 70.9
11 133.2
12 138.7
13 68.8
14 26.4
15 37.8
16 26.8
17 31.2
18 14.8
19 12.7
20 76.4
2-CO 164.7
q-Ph 129.5
o-Ph 129.7
m-Ph 128.5
p-Ph 133.4
4-CO 168.8
7-CO 168.9
9-CO 169.7
10-CO 170
13-CO 170.5
4-COCH3 20.7
7-COCH3 20.8
9-COCH3 21.1
10-COCH3 21.3
13-COCH3 22.6