14-Deoxy-12-(cysteine-S-yl)-andrographolide-3-O-sulfate

14-Deoxy-12-(cysteine-S-yl)-andrographolide-3-O-sulfate

Common Name: 14-Deoxy-12-(cysteine-S-yl)-andrographolide-3-O-sulfate

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C23H35NO9S2/c1-13-4-5-18-22(2,8-6-19(23(18,3)12-25)33-35(29,30)31)15(13)10-17(14-7-9-32-21(14)28)34-11-16(24)20(26)27/h7,15-19,25H,1,4-6,8-12,24H2,2-3H3,(H,26,27)(H,29,30,31)/t15-,16?,17?,18+,19-,22+,23+/m1/s1

InChIKey: InChIKey=FCGIDOPVPHRWRP-GLMFWXDDSA-N

Formula: C23H35N1O9S2

Molecular Weight: 533.658409

Exact Mass: 533.175323

NMR Solvent: CD3OD

MHz:

Calibration:

NMR references: 13C - Cui, L., Qiu, F., Wang, N., Yao, X. Chem Pharm Bull (2004) 52, 772-5

Species:

Notes: Family : Terpenoids, Type : Diterpenoids, Group : Labdanes; 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 (CH2) 37.9
2 (CH2) 25.8
3 (CH) 87.8
4 (C) 44.4
5 (CH) 57
6 (CH2) 25.8
7 (CH2) 39.4
8 (C) 148.7
9 (CH) 54.5
10 (C) 40
11 (CH2) 29.1
12 (CH) 41.7
13 (C) 135.3
14 (CH) 149
15 (CH2) 72.1
16 (C) 175.1
17 (CH2) 108.1
18 (CH3) 23.3
19 (CH2) 63.8
20 (CH3) 15.4
12a (CH2) 33.4
12b (CH) 55.6
12c (C) 171.5