Spektraris NMR
(1S,4aS,5R,7S,7aS)-7-acetyloxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
![(1S,4aS,5R,7S,7aS)-7-acetyloxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid](/nmr/static/nmr/svg/5764.svg)
Common Name: (1S,4aS,5R,7S,7aS)-7-acetyloxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
Synonyms: (1S,4aS,5R,7S,7aS)-7-acetyloxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
CAS Registry Number:
InChI: InChI=1S/C27H32O14/c1-12(29)41-27(2)9-16(38-18(31)8-5-13-3-6-14(30)7-4-13)19-15(24(35)36)11-37-25(20(19)27)40-26-23(34)22(33)21(32)17(10-28)39-26/h3-8,11,16-17,19-23,25-26,28,30,32-34H,9-10H2,1-2H3,(H,35,36)/b8-5+/t16-,17-,19+,20-,21-,22+,23-,25+,26+,27+/m1/s1
InChIKey: InChIKey=XORDQNURMWOOGO-PFCSMTQLSA-N
Formula: C27H32O14
Molecular Weight: 580.535642
Exact Mass: 580.179206
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Kanchanapoom, T., Kasai, R., Chumsri, P., Hiraga, Y., Yamasaki, K. Phytochemistry (2001) 58, 333-6
Species:
Notes: Family : Terpenoids, Type : Monoterpenoids, Group : Iridoids; 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) | 95.3 |
| 3 (CH) | 154.6 |
| 4 (C) | 108.4 |
| 5 (CH) | 39.8 |
| 6 (CH) | 78.8 |
| 7 (CH2) | 45.2 |
| 8 (C) | 89.6 |
| 9 (CH) | 50.3 |
| 10 (CH3) | 21.9 |
| 11 (C) | 169.7 |
| 1' (CH) | 100.3 |
| 2' (CH) | 74.6 |
| 3' (CH) | 77.8 |
| 4' (CH) | 71.5 |
| 5' (CH) | 78.2 |
| 6' (CH2) | 62.9 |
| 6a (C) | 168.5 |
| 6b (CH) | 116.8 |
| 6c (CH) | 146.5 |
| 6d (C) | 127 |
| 6e (CH) | 131.1 |
| 6f (CH) | 115.4 |
| 6g (C) | 161.1 |
| 6h (CH) | 115.4 |
| 6i (CH) | 131.1 |
| 8a (C) | 173 |
| 8b (CH3) | 22.2 |
