Spektraris NMR
Heterophylline
Common Name: Heterophylline
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C36H42N2O9/c1-21-17-27(44-32(41)24-13-9-15-37-19-24)30(43-22(2)39)35(5)28(45-31(40)23-11-7-6-8-12-23)18-26-29(36(21,35)47-34(26,3)4)46-33(42)25-14-10-16-38-20-25/h6-8,11-13,16,19-21,26-30H,9-10,14-15,17-18H2,1-5H3/t21-,26-,27+,28+,29-,30+,35-,36-/m1/s1
InChIKey: InChIKey=QGDMIAPQAZDSTO-DMAIFBPDSA-N
Formula: C36H42N2O9
Molecular Weight: 646.728134
Exact Mass: 646.289031
NMR Solvent: CD3COCD3
MHz:
Calibration:
NMR references: 13C - Orabi, K.Y., Al-Qasoumi, S.I., El-Olemy, M.M., Mossa, J.S., Muhammad, I. Phytochemistry (2001) 58, 475-80
Species:
Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Agarofurans; 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) | 71.5 |
| 2 (CH) | 71.8 |
| 3 (CH2) | 31.5 |
| 4 (CH) | 34.4 |
| 5 (C) | 90 |
| 6 (CH) | 80.8 |
| 7 (CH) | 49.4 |
| 8 (CH2) | 32.1 |
| 9 (CH) | 73.3 |
| 10 (C) | 50.4 |
| 11 (C) | 83.5 |
| 12 (CH3) | 26.4 |
| 13 (CH3) | 31.3 |
| 14 (CH3) | 19.5 |
| 15 (CH3) | 21.1 |
| 2' (CH) | 151.1 |
| 3' (C) | 126.5 |
| 4' (CH) | 137.5 |
| 5' (CH2) | 124.1 |
| 6' (CH2) | 154.3 |
| 7' (C) | 164.8 |
| 2'' (CH) | 151 |
| 3'' (C) | 126.2 |
| 4'' (CH2) | 137.5 |
| 5'' (CH2) | 123.9 |
| 6'' (CH) | 153.8 |
| 7'' (C) | 165.2 |
| 1a (C) | 170 |
| 1b (CH3) | 20.8 |
| 9a (C) | 165.8 |
| 9b (C) | 129.7 |
| 9c (CH) | 130.5 |
| 9d (CH) | 128.7 |
| 9e (CH) | 133.8 |
| 9f (CH) | 128.7 |
| 9g (CH) | 130.5 |
