Common Name: Heterophylline
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C36H38N2O9/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/h6-16,19-21,26-30H,17-18H2,1-5H3/t21-,26-,27+,28+,29-,30+,35-,36-/m1/s1
InChIKey: InChIKey=FVMMOSQBOWPRQW-DMAIFBPDSA-N
Formula: C36H38N2O9
Molecular Weight: 642.696371
Exact Mass: 642.257731
NMR Solvent: CDCl3
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)
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 |
1a (C) | 170 |
1b (CH3) | 20.8 |
2a (C) | 164.8 |
2b (C) | 126.5 |
2c (CH) | 151.1 |
2d (CH) | 154.3 |
2e (CH) | 124.1 |
2f (CH) | 137.5 |
6a (C) | 165.2 |
6b (C) | 126.2 |
6c (CH) | 151 |
6d (CH) | 153.8 |
6e (CH) | 123.9 |
6f (CH) | 137.5 |
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 |