Spektraris NMR
Scrophuloside B4
Common Name: Scrophuloside B4
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C42H48O18/c1-21-34(56-28(46)16-12-24-9-13-25(51-3)14-10-24)36(57-29(47)15-11-23-7-5-4-6-8-23)37(54-22(2)45)41(53-21)58-35-26-17-18-52-39(30(26)42(20-44)38(35)60-42)59-40-33(50)32(49)31(48)27(19-43)55-40/h4-18,21,26-27,30-41,43-44,48-50H,19-20H2,1-3H3/b15-11+,16-12+/t21-,26+,27+,30+,31+,32-,33+,34-,35-,36+,37+,38-,39-,40-,41-,42+/m0/s1
InChIKey: InChIKey=FLAHDRJIGYMBNF-RHHCUTRASA-N
Formula: C42H48O18
Molecular Weight: 840.821353
Exact Mass: 840.284065
NMR Solvent: C+M
MHz:
Calibration:
NMR references: 13C - Nguyen, A.T., Fontaine, J., Malonne, H., Claeys, M., Luhmer, M., Duez, P. Phytochemistry (2005) 66, 1186-91
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) | 94.6 |
| 3 (CH) | 141.3 |
| 4 (CH) | 102.5 |
| 5 (CH) | 35.9 |
| 6 (CH) | 83.6 |
| 7 (CH) | 58.4 |
| 8 (C) | 65 |
| 9 (CH) | 42.4 |
| 10 (CH2) | 60.9 |
| 1' (CH) | 99 |
| 2' (CH) | 73.2 |
| 3' (CH) | 76.2 |
| 4' (CH) | 69.6 |
| 5' (CH) | 76.7 |
| 6' (CH2) | 61.4 |
| 1'' (CH) | 96.6 |
| 2'' (CH) | 70.4 |
| 3'' (CH) | 69.1 |
| 4'' (CH) | 71.7 |
| 5'' (CH) | 67.3 |
| 6'' (CH3) | 17.5 |
| 2''a (C) | 170.5 |
| 2''b (CH3) | 21 |
| 3''a (C) | 166.1 |
| 3''b (CH) | 117 |
| 3''c (CH) | 146.2 |
| 3''d (C) | 134.1 |
| 3''e (CH) | 128.9 |
| 3''f (CH) | 129 |
| 3''g (CH) | 130.6 |
| 3''h (CH) | 128.9 |
| 3''i (CH) | 128.3 |
| 4''a (C) | 166.9 |
| 4''b (CH) | 114.3 |
| 4''c (CH) | 146.1 |
| 4''d (C) | 126.8 |
| 4''e (CH) | 130.2 |
| 4''f (CH) | 114.4 |
| 4''g (C) | 161.7 |
| 4''h (CH) | 114.4 |
| 4''i (CH) | 130.2 |
| 4''j (CH3) | 55.5 |
