Common Name: (1S,3R,4E,8S,9S,12S,13E)-1,5,9-Trimethyl-3-acetoxy-9-thiocyanato-12-isopropylcyclotetradeca-4,13-diene-1,8-diol
Synonyms: (1S,3R,4E,8S,9S,12S,13E)-1,5,9-Trimethyl-3-acetoxy-9-thiocyanato-12-isopropylcyclotetradeca-4,13-diene-1,8-diol
CAS Registry Number:
InChI: InChI=1S/C23H37NO4S/c1-16(2)19-9-11-22(5,27)14-20(28-18(4)25)13-17(3)7-8-21(26)23(6,12-10-19)29-15-24/h9,11,13,16,19-21,26-27H,7-8,10,12,14H2,1-6H3/b11-9+,17-13+/t19-,20-,21-,22+,23-/m0/s1
InChIKey: InChIKey=LMDUSAACXMMYTD-SRHANZHXSA-N
Formula: C23H37N1O4S1
Molecular Weight: 423.611181
Exact Mass: 423.244329
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - El Sayed, K.A., Laphookhieo, S., Yousaf, M., Prestridge, J.A., Shirode, A.B., Wali, V.B., Sylvester, P.W. J Nat Prod (2008) 71, 117-22
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Cembranes; 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)
Position | PPM |
---|---|
1 (CH) | 48.6 |
2 (CH) | 132.5 |
3 (CH) | 134.9 |
4 (C) | 72.6 |
5 (CH2) | 47.2 |
6 (CH) | 68.3 |
7 (CH) | 123.5 |
8 (C) | 141.1 |
9 (CH2) | 35.4 |
10 (CH2) | 23.2 |
11 (CH) | 70.3 |
12 (C) | 62.8 |
13 (CH2) | 30.3 |
14 (CH2) | 27.5 |
15 (CH) | 32.6 |
16 (CH3) | 20.7 |
17 (CH3) | 21.1 |
18 (CH3) | 29.7 |
19 (CH3) | 15.9 |
20 (CH3) | 27.2 |
21 (C) | 111.9 |
6a (C) | 170.3 |
6b (CH3) | 21.4 |