1,3-Dihydroxy-2-carbomethoxy-9,10-anthraquinone 3-O-β-primeveroside

1,3-Dihydroxy-2-carbomethoxy-9,10-anthraquinone 3-O-β-primeveroside

Common Name: 1,3-Dihydroxy-2-carbomethoxy-9,10-anthraquinone 3-O-β-primeveroside

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C27H28O15/c1-38-25(37)16-13(6-11-15(21(16)33)18(30)10-5-3-2-4-9(10)17(11)29)41-27-24(36)22(34)20(32)14(42-27)8-40-26-23(35)19(31)12(28)7-39-26/h2-6,12,14,19-20,22-24,26-28,31-36H,7-8H2,1H3/t12-,14-,19+,20-,22+,23-,24-,26+,27-/m1/s1

InChIKey: InChIKey=KOGRPONKHIUKLH-OETLEKFPSA-N

Formula: C27H28O15

Molecular Weight: 592.503284

Exact Mass: 592.14282

NMR Solvent: DMSO-d6

MHz:

Calibration:

NMR references: 13C - Ling, S.K., Komorita, A., Tanaka, T., Fujioka, T., Mihashi, K., Kouno, I. Chem Pharm Bull (2002) 50, 1035-40

Species:

Notes: Family : Aromatics, Type : Anthraquinones, Group : Anthraquinones; 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 (C) 159.9
2 (C) 117.2
3 (C) 159.7
4 (CH) 105.7
4a (C) 135.3
5 (CH) 127.1
6 (CH) 134.8
7 (CH) 135
8 (CH) 126.5
8a (C) 132.7
9 (C) 186.8
9a (C) 111.6
10 (C) 181.2
10a (C) 132.9
1' (CH) 100
2' (CH) 73
3' (CH) 76.3
4' (CH) 69.1
5' (CH) 75.8
6' (CH2) 68
1'' (CH) 104
2'' (CH) 73.2
3'' (CH) 76.4
4'' (CH) 69.5
5'' (CH2) 65.6
2a (C) 163.7
2b (CH3) 52.6