Taxchinin J

Taxchinin J

Common Name: Taxchinin J

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C42H48O13/c1-23-29(53-32(46)19-18-27-14-10-8-11-15-27)21-41(39(5,6)49)33(23)34(47)36(54-38(48)28-16-12-9-13-17-28)40(7)30(51-24(2)43)20-31-42(22-50-31,55-26(4)45)35(40)37(41)52-25(3)44/h8-19,29-31,34-37,47,49H,20-22H2,1-7H3/b19-18+/t29-,30?,31+,34+,35-,36?,37?,40+,41-,42?/m0/s1

InChIKey: IDZBMHPXAGXGNB-RQZXDYPCSA-N

Formula: C42H46O12

Molecular Weight: 742.2988

Exact Mass: 742.2942

NMR Solvent: CHCl3

MHz: 500 (1H); 125 (13C)

Calibration: TMS

NMR references: Kaoru Fuji, Kiyoshi Tanaka, Bo Li, Tetsuro Shingu, Toshio Yokoi, Hangdong Sun, Tooru Taga. Structures of nine new diterpenoids from Taxus chinensis. Tetrahedron, Volume 51, Issue 37, 1995, Pages 10175-10188. ISSN 0040-4020. https://doi.org/10.1016/0040-4020(95)00607-A.

Species: Taxus chinensis leaves and stems

Notes:

Proton NMR Peaks

Position PPM Peak Type J (Hz)
2 6.4 d 7.8
3 3.31 d 7.8
5 5.06 t 9
6α 2.45 ddd 4, 9, 13.1
6β 2.15 m
7 5.34 dd 4, 13.1
9 5.26 d 4.7
10 4.97 d 4.7
13 5.82 t 7.1
14α 1.8 m
14β 2.5 dd 7.1, 15.1
16 1.3 s
17 1.02 s
18 1.27 s
19 1.81 s
20α 4.45 d 7.6
20β 4.81 d 7.6
15-OH 2.85 brs
2-AcO 2.16 s
4-AcO 2.13 s
7-AcO 1.9 s
9-BzO (2,6) 8.13 d-like 7.4
9-BzO (3,5) 7.3 t-like 7.6
9-BzO (4) 7.39 t-like 7.4
13-CiO (α) 6.51 d 16.1
13-CiO (β) 7.91 d 16.1
13-CiO (2,6) 7.74 m
13-CiO (3,5) 7.52 m
13-CiO (4) 7.52 m

Carbon NMR Peaks

Position PPM
1 65.8
2 70.7
3 42.6
4 82.7
5 84.2
6 30.9
7 7.1
8 44.4
9 75.8
10 67.7
11 137.7
12 14.9
13 8.4
14 36.4
15 74.9
16 27.8
17 30.4
18 13.3
19 14.1
20 78.5