Xuxuarine Hb

Xuxuarine Hb

Common Name: Xuxuarine Hb

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C58H74O9/c1-31-26-39-52(7,46(62)44(31)61)21-25-53(8)38-15-14-33-34(50(38,5)19-23-55(39,53)10)28-42(60)58(64)57(33,12)67-45-32(2)43-35(27-37(45)66-58)51(6)20-24-56(11)41-30-49(4,47(63)65-13)17-16-48(41,3)18-22-54(56,9)40(51)29-36(43)59/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=BXGVISXOHDTJCM-IANNRXGXSA-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) 115
2 (C) 189.5
3 (C) 91
4 (C) 76.8
5 (C) 132.1
6 (CH) 128.7
7 (CH) 117.3
8 (C) 163
9 (C) 43.7
10 (C) 173
11 (CH2) 33.3
12 (CH2) 29.9
13 (C) 39.8
14 (C) 43.6
15 (CH2) 28.2
16 (CH2) 29.5
17 (C) 45
18 (CH) 44.8
19 (CH2) 31.9
20 (CH) 40.9
21 (C) 213.5
22 (CH) 76.4
23 (CH3) 24.6
25 (CH3) 40.1
26 (CH3) 22.3
27 (CH3) 20.4
28 (CH3) 25
30 (CH3) 14.8
1' (CH) 110.6
2' (C) 145.1
3' (C) 137.5
4' (C) 128.4
5' (C) 123.9
6' (C) 187.3
7' (CH) 126.1
8' (C) 171.7
9' (C) 40
10' (C) 151.2
11' (CH2) 34
12' (CH2) 29.9
13' (C) 39
14' (C) 44.7
15' (CH2) 28.5
16' (CH2) 36.4
17' (C) 30.5
18' (CH) 44.2
19' (CH2) 30.9
20' (C) 40.5
21' (CH2) 29.7
22' (CH2) 35
23' (CH3) 13.2
25' (CH3) 37.7
26' (CH3) 20.9
27' (CH3) 18.5
28' (CH3) 31.6
29' (C) 179.1
30' (CH3) 32.9
29'a (CH3) 51.4