(12a)-2a-Acetoxy-5a,9a,10b-trihydroxy-3,11-cyclotax-4(20)-en-13-one

(12a)-2a-Acetoxy-5a,9a,10b-trihydroxy-3,11-cyclotax-4(20)-en-13-one

Common Name: (12a)-2a-Acetoxy-5a,9a,10b-trihydroxy-3,11-cyclotax-4(20)-en-13-one

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C22H32O6/c1-10-14(24)7-8-20(6)16(26)17(27)21-11(2)15(25)9-13(19(21,4)5)18(22(10,20)21)28-12(3)23/h11,13-14,16-18,24,26-27H,1,7-9H2,2-6H3/t11-,13-,14-,16-,17-,18+,20-,21?,22+/m0/s1

InChIKey: InChIKey=UTWKAYGABWYRCX-UUHZOQNTSA-N

Formula: C22H32O6

Molecular Weight: 392.486723

Exact Mass: 392.219889

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Shi, Q.W., Oritani, T., Kiyota, H., Zhao, D. Phytochemistry (2000) 54, 829-34

Species:

Notes: Family : Terpenoids, Type : Diterpenoids, Group : Taxanes; 13 C Spectrum from Naproc 13: José Luis López-Pérez, Roberto Therón, Esther del Olmo, David Díaz: NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols. Bioinformatics 23(23):3256-3257 (2007)

Carbon NMR Peaks

Position PPM
1 (CH) 48.7
2 (CH) 77.7
3 (C) 66.7
4 (C) 149.2
5 (CH) 75.7
6 (CH2) 28.5
7 (CH2) 30.6
8 (C) 45.1
9 (CH) 85
10 (CH) 82.6
11 (C) 59
12 (CH) 53.7
13 (C) 212.6
14 (CH2) 39.8
15 (C) 42.8
16 (CH3) 29.6
17 (CH3) 27.6
18 (CH3) 17.3
19 (CH3) 27
20 (CH2) 125.6
2a (C) 170.5
2b (CH3) 22.2