Spektraris NMR
15-O-Acetyl-3-O-propionyl-5-O-butanoyl-7-O-nicotinoylmyrsinol
Common Name: 15-O-Acetyl-3-O-propionyl-5-O-butanoyl-7-O-nicotinoylmyrsinol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C35H43NO10/c1-8-11-26(39)45-30-27-28(44-25(38)9-2)20(5)16-35(27,46-21(6)37)32(41)33(7)29-23(19(3)4)13-14-24(34(29,30)18-42-33)43-31(40)22-12-10-15-36-17-22/h10,12-15,17,20,23-24,27-30H,3,8-9,11,16,18H2,1-2,4-7H3/t20-,23+,24+,27+,28-,29-,30+,33+,34+,35+/m0/s1
InChIKey: InChIKey=MVADZRSXUXTRLD-KVXNADHHSA-N
Formula: C35H43N1O10
Molecular Weight: 637.718001
Exact Mass: 637.288697
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) | 42.1 |
| 2 (CH) | 36.6 |
| 3 (CH) | 77.2 |
| 4 (CH) | 52.9 |
| 5 (CH) | 66.7 |
| 6 (C) | 55.4 |
| 7 (CH) | 66.3 |
| 8 (CH) | 121.9 |
| 9 (CH) | 135.1 |
| 10 (C) | 146.2 |
| 11 (CH) | 41.8 |
| 12 (CH) | 42.9 |
| 13 (C) | 90.5 |
| 14 (C) | 203.5 |
| 15 (C) | 90.1 |
| 16 (CH3) | 14.4 |
| 17 (CH2) | 69.9 |
| 18 (CH2) | 113.5 |
| 19 (CH3) | 21.2 |
| 20 (CH3) | 20.7 |
| 3a (C) | 173.6 |
| 3b (CH2) | 27.8 |
| 3c (CH3) | 8.8 |
| 5a (C) | 171.1 |
| 5b (CH2) | 35.8 |
| 5c (CH2) | 17.7 |
| 5d (CH3) | 13.6 |
| 7a (C) | 164.4 |
| 7b (C) | 126.4 |
| 7c (CH) | 150.6 |
| 7d (CH) | 153.1 |
| 7e (CH) | 123.1 |
| 7f (CH) | 137.1 |
| 15a (C) | 169.9 |
| 15b (CH3) | 21.1 |
