ent-8-9-seco-7α-hydroxykaur-17-thiophenylkaur-8(14)-en-9,15-dione

ent-8-9-seco-7α-hydroxykaur-17-thiophenylkaur-8(14)-en-9,15-dione

Common Name: ent-8-9-seco-7α-hydroxykaur-17-thiophenylkaur-8(14)-en-9,15-dione

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C26H34O3S/c1-25(2)12-7-13-26(3)22(25)15-21(27)19-14-17(10-11-23(26)28)20(24(19)29)16-30-18-8-5-4-6-9-18/h4-6,8-9,14,17,20-22,27H,7,10-13,15-16H2,1-3H3/t17-,20+,21+,22+,26+/m0/s1

InChIKey: InChIKey=ZGAZLDOAFMUNOH-IHXIMJEQSA-N

Formula: C26H34O3S1

Molecular Weight: 426.613418

Exact Mass: 426.222866

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Perry, N.B., Burgess, E.J., Baek, S.H., Weavers, R.T., Geis, W., Mauer, A.B. Phytochemistry (1999) 50, 423-33

Species:

Notes: Family : Terpenoids, Type : Diterpenoids, Group : Kauranes; 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 (CH2) 34.3
2 (CH2) 18.2
3 (CH2) 41.3
4 (C) 34.6
5 (CH) 42.8
6 (CH2) 36.8
7 (CH) 64.3
8 (C) 145.2
9 (C) 214.1
10 (C) 53.8
11 (CH2) 30
12 (CH2) 20.8
13 (CH) 40.9
14 (CH) 163.1
15 (C) 207.2
16 (CH) 49.3
17 (CH2) 31.6
18 (CH3) 33.4
19 (CH3) 22.3
20 (CH3) 16.5
1' (C) 135.2
2' (CH) 129.7
3' (CH) 129.2
4' (CH) 126.6
5' (CH) 129.2
6' (CH) 129.7