Taxchin B

Taxchin B

Common Name: Taxchin B

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C41H52O14/c1-21-31(50-22(2)42)18-30-37(53-25(5)45)36-29(20-49-34(48)17-16-28-14-12-11-13-15-28)32(51-23(3)43)19-33(52-24(4)44)41(36,10)39(55-27(7)47)38(54-26(6)46)35(21)40(30,8)9/h11-17,29-33,36-39H,18-20H2,1-10H3/b17-16+/t29-,30+,31?,32?,33?,36+,37?,38?,39?,41-/m1/s1

InChIKey: BRKLRAVZNXASOZ-VIRXHESXSA-N

Formula: C41H52O14

Molecular Weight: 768.8411

Exact Mass: 768.3672

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)
1 2.01 brd 9.4
2 5.43 dd 2.2, 5.7
3 2.83 t 5.4
4 2.35 m
5 5.1 q 2.6
6α 1.85 brd 15
6β 1.95 ddd 3.2, 11.8, 15
7 5.44 dd 4, 11.8
9 5.89 d 11
10 6.18 d 11
13 5.95 brt 7.9
14α 1.46 dd 7.9, 15
14β 2.63 dt 9.4, 15
16 1.76 s
17 1.15 s
18 2.24 d 1.3
19 0.96 s
20α 3.94 d 11
20β 4.11 dd 8.1, 11.4
2-AcO 2.07 s
5-AcO 2.26 s
7-AcO 1.98 s
9-AcO 2.04 s
10-AcO 1.98 s
13-AcO 2.14 s
20-CiO (α) 6.43 d 16
20-CiO (β) 7.73 d 16
20-CiO (2,6) 7.53 m
13-CiO (3,5) 7.39 m
20-CiO (4) 7.39 m

Carbon NMR Peaks

Position PPM
1 47.7
2 70.9
3 39.5
4 42.2
5 7.7
6 29.8
7 69.5
8 45.6
9 75.6
10 71.8
11 133.7
12 137.8
13 70.5
14 27.9
15 37.9
16 27
17 31.6
18 14.9
19 14.3
20 65.5