1β-Dehydroxy-4α-deacetylbaccatin IV

1β-Dehydroxy-4α-deacetylbaccatin IV

Common Name: 1β-Dehydroxy-4α-deacetylbaccatin IV

Synonyms: 1-​Deoxy-​4-​O-​deacetylbaccatin IV

CAS Registry Number: 119120-26-2

InChI: InChI=1S/C30H42O12/c1-13-20(38-14(2)31)10-19-24(40-16(4)33)26-29(9,21(39-15(3)32)11-22-30(26,36)12-37-22)27(42-18(6)35)25(41-17(5)34)23(13)28(19,7)8/h19-22,24-27,36H,10-12H2,1-9H3

InChIKey: InChIKey=BIDLYGKKXKMZLW-UHFFFAOYSA-N

Formula: C30H42O12

Molecular Weight: 594.65

Exact Mass: 594.2676

NMR Solvent: CD3OD

MHz: 400.0

Calibration: Not mentioned in reference.

NMR references: Jing-yu, L., Zhi-da, M., Mizuno, M., Tanaka, T., and Iinuma, M. (1988). Two taxane diterpenes from Taxus mairei. Phytochemistry 27, 3674–3675.

Species: Taxus

Notes: Coupling constant missing from one of protons at position 20 (doublet). No carbon NMR data available.

Proton NMR Peaks

Position PPM Peak Type J (Hz)
2 5.56 d 5.5
3 3.03 d 5.5
5 5 d 10
7 5.52 dd 11, 6.5
9 6.03 d 12.4
10 6.16 d 12.4
13 6.13 dd 9, 7.2
14α 1.83 ddd 15.2, 9, 1.4
14β 2.46 ddd 15.2, 7.2, 7.2
16 1.67 s
17 1.2 s
18 1.96 s
19 1.56 s
20 4.2 d 7.2
20 4.53 d
OAc 1.95 s
OAc 2.1 s
OAc 2.1 s
OAc 2.17 s
OAc 2.2 s