Spektraris NMR
1,4abeta-Dimethyl-5beta-[(S)-3-methyl-4-[(S)-[(11,12-dihydroxyabieta-8,11,13-triene-6alpha,7alpha-diyl)bisoxy]methyl]butyl]-6-methylenedecalin-1beta-carboxylic acid
![1,4abeta-Dimethyl-5beta-[(S)-3-methyl-4-[(S)-[(11,12-dihydroxyabieta-8,11,13-triene-6alpha,7alpha-diyl)bisoxy]methyl]butyl]-6-methylenedecalin-1beta-carboxylic acid](/nmr/static/nmr/svg/1336.svg)
Common Name: 1,4abeta-Dimethyl-5beta-[(S)-3-methyl-4-[(S)-[(11,12-dihydroxyabieta-8,11,13-triene-6alpha,7alpha-diyl)bisoxy]methyl]butyl]-6-methylenedecalin-1beta-carboxylic acid
Synonyms: 1,4abeta-Dimethyl-5beta-[(S)-3-methyl-4-[(S)-[(11,12-dihydroxyabieta-8,11,13-triene-6alpha,7alpha-diyl)bisoxy]methyl]butyl]-6-methylenedecalin-1beta-carboxylic acid
CAS Registry Number:
InChI: InChI=1S/C40H60O6/c1-22(2)25-21-26-30(32(42)31(25)41)40(9)19-10-16-37(5,6)35(40)34-33(26)45-29(46-34)20-23(3)12-14-27-24(4)13-15-28-38(27,7)17-11-18-39(28,8)36(43)44/h21-23,27-29,33-35,41-42H,4,10-20H2,1-3,5-9H3,(H,43,44)/t23-,27-,28?,29+,33-,34-,35-,38+,39-,40+/m0/s1
InChIKey: InChIKey=XWJQKJGYCVQLON-GMFFTSNJSA-N
Formula: C40H60O6
Molecular Weight: 636.902311
Exact Mass: 636.43899
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Nagashima, F., Momosaki, S., Watanabe, Y., Toyota, M., Huneck, S. Phytochemistry (1996) 41, 207-11
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Abietanes; 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) | 39.1 |
| 2 (CH2) | 19 |
| 3 (CH2) | 42.4 |
| 4 (C) | 34.2 |
| 5 (CH) | 50.4 |
| 6 (CH) | 75.9 |
| 7 (CH) | 74.4 |
| 8 (C) | 127.1 |
| 9 (C) | 132 |
| 10 (C) | 40.6 |
| 11 (C) | 141.1 |
| 12 (C) | 140.5 |
| 13 (C) | 132.2 |
| 14 (CH) | 116.1 |
| 15 (CH) | 27.4 |
| 16 (CH3) | 22.5 |
| 17 (CH3) | 22.6 |
| 18 (CH3) | 34.7 |
| 19 (CH3) | 22.6 |
| 20 (CH3) | 21.6 |
| 1' (CH2) | 38.8 |
| 2' (CH2) | 19.9 |
| 3' (CH2) | 38 |
| 4' (C) | 44.2 |
| 5' (CH) | 56.4 |
| 6' (CH2) | 26.1 |
| 7' (CH2) | 38.8 |
| 8' (C) | 148.1 |
| 9' (CH) | 56.5 |
| 10' (C) | 40.1 |
| 11' (CH2) | 20.9 |
| 12' (CH2) | 36.6 |
| 13' (CH) | 30 |
| 14' (CH2) | 40.9 |
| 15' (CH) | 100.5 |
| 16' (CH3) | 20.1 |
| 17' (CH2) | 106.5 |
| 18' (CH3) | 29 |
| 19' (C) | 183.2 |
| 20' (CH3) | 12.7 |
