Spektraris NMR
15-O-Acetyl-3,5-O-dibutanoyl-7-O-nicotinoylmyrsinol
Common Name: 15-O-Acetyl-3,5-O-dibutanoyl-7-O-nicotinoylmyrsinol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C36H45NO10/c1-8-11-26(39)45-29-21(5)17-36(47-22(6)38)28(29)31(46-27(40)12-9-2)35-19-43-34(7,33(36)42)30(35)24(20(3)4)14-15-25(35)44-32(41)23-13-10-16-37-18-23/h10,13-16,18,21,24-25,28-31H,3,8-9,11-12,17,19H2,1-2,4-7H3/t21-,24+,25+,28+,29-,30-,31+,34+,35+,36+/m0/s1
InChIKey: InChIKey=OKKRJJBVQCDYGQ-UVUHBKCVSA-N
Formula: C36H45N1O10
Molecular Weight: 651.744619
Exact Mass: 651.304347
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Oksuz, S., Gurek, F., Gil, R.R., Pengsuparp, T., Pezzuto, J.M., Cordell, G.A. Phytochemistry (1995) 38, 1457-62
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) | 42.2 |
| 2 (CH) | 36.7 |
| 3 (CH) | 77.2 |
| 4 (CH) | 52.9 |
| 5 (CH) | 66.7 |
| 6 (C) | 55.5 |
| 7 (CH) | 66.3 |
| 8 (CH) | 121.9 |
| 9 (CH) | 135.1 |
| 10 (C) | 146.3 |
| 11 (CH) | 41.3 |
| 12 (CH) | 42.9 |
| 13 (C) | 90.5 |
| 14 (C) | 203.5 |
| 15 (C) | 90.1 |
| 16 (CH3) | 14.4 |
| 17 (CH2) | 70 |
| 18 (CH2) | 113.5 |
| 19 (CH3) | 21.1 |
| 20 (CH3) | 20.8 |
| 3a (C) | 171.1 |
| 3b (CH2) | 36.3 |
| 3c (CH2) | 17.7 |
| 3d (CH3) | 13.8 |
| 5a (C) | 171.1 |
| 5b (CH2) | 36.3 |
| 5c (CH2) | 17.7 |
| 5d (CH3) | 13.8 |
| 7a (C) | 164.4 |
| 7b (C) | 126.5 |
| 7c (CH) | 150.7 |
| 7d (CH) | 153 |
| 7e (CH) | 123.5 |
| 7f (CH) | 137.5 |
| 15a (C) | 170 |
| 15b (CH3) | 21.1 |
