(1S,3R,4E,8S,9S,12S,13E)-1,5,9-Trimethyl-3-acetoxy-9-thiocyanato-12-isopropylcyclotetradeca-4,13-diene-1,8-diol

(1S,3R,4E,8S,9S,12S,13E)-1,5,9-Trimethyl-3-acetoxy-9-thiocyanato-12-isopropylcyclotetradeca-4,13-diene-1,8-diol

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)

Carbon NMR Peaks

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