[(2R)-8-[(3S,9S,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-3-oxooctan-2-yl] acetate

[(2R)-8-[(3S,9S,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-3-oxooctan-2-yl] acetate

Common Name: [(2R)-8-[(3S,9S,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-3-oxooctan-2-yl] acetate

Synonyms: [(2R)-8-[(3S,9S,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-3-oxooctan-2-yl] acetate

CAS Registry Number:

InChI: InChI=1S/C30H42N4O7/c1-19(41-20(2)35)25(36)16-10-6-9-14-22-26(37)33-30(3,4)29(40)32-23(18-21-12-7-5-8-13-21)28(39)34-17-11-15-24(34)27(38)31-22/h5,7-8,12-13,19,22-24H,6,9-11,14-18H2,1-4H3,(H,31,38)(H,32,40)(H,33,37)/t19-,22+,23+,24-/m1/s1

InChIKey: InChIKey=DGYUADDUGZTHSO-QLBRKBSLSA-N

Formula: C30H42N4O7

Molecular Weight: 570.678395

Exact Mass: 570.30535

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Tani, H., Fujii, Y., Nakajima, H. Phytochemistry (2001) 58, 305-10

Species:

Notes: Family : Peptides; 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) 174.4
2 (CH) 54.3
3 (CH2) 28.74
4 (CH2) 25.2
5 (CH2) 28.62
6 (CH2) 22.9
7 (CH2) 37.9
8 (C) 207.6
9 (CH) 74.6
10 (CH3) 16.1
1' (C) 175.6
2' (C) 58.8
3' (CH3) 23.5
4' (CH3) 26.4
1'' (C) 172.8
2'' (CH) 53.4
3'' (CH2) 35.8
4'' (C) 137
5'' (CH) 129
6'' (CH) 128.6
7'' (CH) 126.7
8'' (CH) 128.6
9'' (CH) 129
1''' (C) 171.9
2''' (CH) 57.7
3''' (CH2) 24.7
4''' (CH2) 25
5''' (CH2) 46.9
9a (C) 170.4
9b (CH3) 20.7