(1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,14R,15R)-2,7-Diacetoxy-14-(benzoyloxy)-15-hydroxy-11-isopropenyl-5,9-dimethyl-4-(propionyloxy)-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl nicotinate

(1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,14R,15R)-2,7-Diacetoxy-14-(benzoyloxy)-15-hydroxy-11-isopropenyl-5,9-dimethyl-4-(propionyloxy)-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl nicotinate

Common Name: (1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,14R,15R)-2,7-Diacetoxy-14-(benzoyloxy)-15-hydroxy-11-isopropenyl-5,9-dimethyl-4-(propionyloxy)-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl nicotinate

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C40H45NO12/c1-8-29(44)50-31-22(4)19-39(52-24(6)43)30(31)33(48-23(5)42)40-28(49-34(45)25-13-10-9-11-14-25)17-16-27(21(2)3)32(40)38(7,53-37(40)47)36(39)51-35(46)26-15-12-18-41-20-26/h9-18,20,22,27-28,30-33,36-37,47H,2,8,19H2,1,3-7H3/t22-,27+,28+,30+,31-,32-,33+,36+,37+,38+,39+,40-/m0/s1

InChIKey: InChIKey=BEUFBQVEVMOJCV-XMCSAVGTSA-N

Formula: C40H45N1O12

Molecular Weight: 731.786372

Exact Mass: 731.294176

NMR Solvent: D2O

MHz:

Calibration:

NMR references: 13C - Oksuz, S., Gurek, F., Qiu, S.X., Cordell, G.A. J Nat Prod (1998) 61, 1198-201

Species:

Notes: Family : Terpenoids, Type : Diterpenoids, Group : Myrsinanes; 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) 44.3
2 (CH) 37.4
3 (CH) 77.8
4 (CH) 51.6
5 (CH) 69.5
6 (C) 56.6
7 (CH) 81.3
8 (CH) 124.5
9 (CH) 134.5
10 (C) 147.1
11 (CH) 43.4
12 (CH) 37.9
13 (C) 89.9
14 (CH) 64.3
15 (C) 90
16 (CH3) 14.3
17 (CH) 98.9
18 (CH2) 113.4
19 (CH3) 19.4
20 (CH3) 25.5
3a (C) 174.4
3b (CH2) 28.8
3c (CH3) 8.8
5a (C) 168.6
5b (CH3) 22.7
7a (C) 165.6
7b (C) 129.4
7c (CH) 127.8
7d (CH) 131.2
7e (CH) 130.8
7f (CH) 131.2
7g (CH) 127.8
14a (C) 165.4
14b (C) 126.8
14c (CH) 151
14d (CH) 153.5
14e (CH) 123.4
14f (CH) 137.5
15a (C) 168.4
15b (CH3) 20.8