Xuxuarine Ha

Xuxuarine Ha

Common Name: Xuxuarine Ha

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-IXXIWKKMSA-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) 115.5
2 (C) 190.3
3 (C) 92
4 (C) 79.4
5 (C) 130.3
6 (CH) 126.6
7 (CH) 116.3
8 (C) 160.1
9 (C) 41.6
10 (C) 173.8
11 (CH2) 33.4
12 (CH2) 29.9
13 (C) 39.4
14 (C) 44
15 (CH2) 28
16 (CH2) 29.5
17 (C) 44.7
18 (CH) 44.9
19 (CH2) 32.1
20 (CH) 40.8
21 (C) 213.6
22 (CH) 76.5
23 (CH3) 22.2
25 (CH3) 35.6
26 (CH3) 22.4
27 (CH3) 20.9
28 (CH3) 25
30 (CH3) 14.8
1' (CH) 111.3
2' (C) 144.6
3' (C) 137.6
4' (C) 127.7
5' (C) 124.5
6' (C) 187.8
7' (CH) 126.2
8' (C) 171.6
9' (C) 39.9
10' (C) 150.5
11' (CH2) 34.2
12' (CH2) 29.9
13' (C) 39
14' (C) 44.9
15' (CH2) 28.5
16' (CH2) 36.4
17' (C) 30.5
18' (CH) 44.3
19' (CH2) 30.8
20' (C) 40.4
21' (CH2) 29.8
22' (CH2) 34.8
23' (CH3) 13
25' (CH3) 37.6
26' (CH3) 20.8
27' (CH3) 18.3
28' (CH3) 31.6
29' (C) 178.8
30' (CH3) 32.7
29'a (CH3) 51.6