Threo-carolignan E

Threo-carolignan E

Common Name: Threo-carolignan E

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C40H40O13/c1-47-33-20-26(7-13-29(33)41)10-17-38(44)51-19-5-6-25-9-16-32(36(22-25)50-4)53-37(40(46)28-12-15-31(43)35(23-28)49-3)24-52-39(45)18-11-27-8-14-30(42)34(21-27)48-2/h5-18,20-23,37,40-43,46H,19,24H2,1-4H3/b6-5+,17-10+,18-11+/t37-,40+/m0/s1

InChIKey: InChIKey=XKEWNNWOGSCYCX-YGRRIJCQSA-N

Formula: C40H40O13

Molecular Weight: 728.73933

Exact Mass: 728.246891

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Seca A.M., Silva A.M., Silvestre A.J., Cavaleiro J.A., Domingues F.M., Pascoal-Neto C. Phytochemistry (2001) 56, 759-67

Species:

Notes: Family : Aromatics, Type : Phenyl-alkanoids, Group : Phenylpropanoids; 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) 74.4
2 (CH) 86.3
3 (CH2) 63
α (CH) 114.7
β (CH) 145.5
1' (C) 131.1
2' (CH) 109.2
3' (C) 146.7
4' (C) 145.6
5' (CH) 114.3
6' (CH) 120.4
α' (CH) 115.3
β' (CH) 145
1'' (C) 146
2'' (C) 150.7
3'' (CH) 112.3
4'' (C) 137.4
5'' (CH) 121
6'' (CH) 120.6
1''' (CH) 32
2''' (CH) 30.4
3''' (CH2) 63.6
1'''' (C) 126.9
2'''' (CH) 109.3
3'''' (C) 146.8
4'''' (C) 148
5'''' (CH) 114.7
6'''' (CH) 123.2
1''''' (C) 126.7
2''''' (CH) 109.3
3''''' (C) 146.8
4''''' (C) 148.1
5''''' (CH) 114.7
6''''' (CH) 123
7''''' (CH3) 55.9
3a (C) 166.8
3'a (CH3) 55.9
2''a (CH3) 55.8
3'''a (C) 167.3
3''''a (CH3) 55.9