Xuxuarine Ib

Xuxuarine Ib

Common Name: Xuxuarine Ib

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C58H74O9/c1-31-26-39-52(7,46(62)44(31)61)21-25-55(10)40-29-36(59)43-32(2)45-37(27-35(43)51(40,6)20-23-54(39,55)9)66-58(64)42(60)28-34-33(57(58,12)67-45)14-15-38-50(34,5)19-24-56(11)41-30-49(4,47(63)65-13)17-16-48(41,3)18-22-53(38,56)8/h14-15,27-29,31,39,41,46,62,64H,16-26,30H2,1-13H3/t31-,39-,41-,46-,48-,49-,50+,51+,52-,53-,54+,55-,56+,57-,58+/m1/s1

InChIKey: InChIKey=DCOXHYBPGSQNLA-OBVKGYOXSA-N

Formula: C58H74O9

Molecular Weight: 915.204942

Exact Mass: 914.533284

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Shirota, O., Sekita, S., Satake, M., Morita, H., Takeya, K., Itokawa, H. Helv Chim Acta (2004) 87, 1536-44

Species:

Notes: Family : Terpenoids, Type : Triterpenoids, Group : Celastranes; 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) 114.6
2 (C) 189.4
3 (C) 91.1
4 (C) 77.2
5 (C) 131.8
6 (CH) 128.9
7 (CH) 117.2
8 (C) 164.4
9 (C) 44
10 (C) 173.2
11 (CH2) 32.8
12 (CH2) 29.6
13 (C) 38.6
14 (C) 44.4
15 (CH2) 28.6
16 (CH2) 36.4
17 (C) 30.5
18 (CH) 44.3
19 (CH2) 30.8
20 (C) 40.4
21 (CH2) 30.1
22 (CH2) 34.7
23 (CH3) 24.6
25 (CH3) 39.1
26 (CH3) 22.4
27 (CH3) 18.2
28 (CH3) 31.6
29 (C) 178.8
30 (CH3) 32.8
1' (CH) 110.5
2' (C) 145.2
3' (C) 137.6
4' (C) 128.6
5' (C) 123.9
6' (C) 187.2
7' (CH) 126.2
8' (C) 169.9
9' (C) 39.7
10' (C) 151.1
11' (CH2) 34.3
12' (CH2) 30.1
13' (C) 40.1
14' (C) 43.9
15' (CH2) 28.2
16' (CH2) 29.5
17' (C) 44.9
18' (CH) 45
19' (CH2) 31.9
20' (CH) 40.9
21' (C) 213.6
22' (CH) 76.7
23' (CH3) 13.2
25' (CH3) 38.9
26' (CH3) 20.9
27' (CH3) 20.7
28' (CH3) 25
30' (CH3) 14.7
29a (CH3) 51.6