This information is based on the molecular structure shown on the left side. For a decoupled sample, please refer to its individual details.

Formula: C31H37N5O4


Canonical SMILES:
CCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC1=O)Cc1c[nH]c2c1cccc2)Cc1ccccc1
InChI:
InChI=1S/C31H37N5O4/c1-2-3-13-24-28(37)34-25(18-21-19-32-23-14-8-7-12-22(21)23)29(38)35-26(17-20-10-5-4-6-11-20)31(40)36-16-9-15-27(36)30(39)33-24/h4-8,10-12,14,19,24-27,32H,2-3,9,13,15-18H2,1H3,(H,33,39)(H,34,37)(H,35,38)/t24-,25-,26-,27+/m0/s1
InChIKey:
YWQIDXIQUKYLGZ-YIPNQBBMSA-N
Exact Mass:
Crosslinks:   


Published on 2021-09-23This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.

 

13C nuclear magnetic resonance spectroscopy (13C NMR) 
Author: Claudine Herlan1

1. Institute of Organic Chemistry, Karlsruhe Institute of Technology, Germany

Analysis DOI:
Analysis ID:
Content:   
13C NMR (125 MHz, dimethyl sulfoxide-d6, ppm): δ = 173.7 (Cq, CONH), 172.3 (Cq, CONH), 171.9 (Cq, CONH), 168.9 (Cq, CONH), 137.2 (Cq, phe-Car), 136.0 (Cq, trp-Car), 129.1 (Cq, trp-Car), 128.9 (+, 2 × phe-CH), 128.2 (+, 2 × phe-CH), 126.6 (+, phe-CH), 122.7 (+, trp-CH), 120.9 (+, trp-CH), 118.2 (+, trp-CH), 118.0 (+, trp-CH), 111.4 (+, trp-CH), 110.2 (Cq, trp-Car), 58.6 (+, pro-CαH), 57.9 (+, nle-CαH), 56.8 (+, phe-CαH), 56.2 (+, trp-CαH), 47.7 (–, pro-CδH2), 37.2 (–, phe-CH2), 32.3 (–, pro-CβH2), 29.3 (–, nle-CβH2), 27.5 (–, nle-CδH2), 27.2 (–, trp-CH2), 21.8 (–, nle-CγH2), 20.2 (pro-CγH2), 13.8 (+, nle-CH3). The spectrum contains multiple signal sets. Chemical shifts of the most prominent isomer are given. Signals of the additional isomer “(2)” which is represented in about half the amount of the dominant isomer: 13C NMR (125 MHz, dimethyl sulfoxide-d6, ppm): δ = 173.2 (Cq, (2)-CON), 172.5 (Cq, (2)-CON), 172.3 (Cq, (2)-CON), 169.3 (Cq, (2)-CON), 137.6 (Cq, phe(2)-Car), 136.4 (Cq, trp(2)-Car), 128.5 (+, 2 × phe(2)-CH), 128.3 (Cq, trp(2)-Car), 127.2 (+,phe(2)-CH), 124.0 (+, trp(2)-CH), 120.9 (+, trp(2)-CH), 118.4 (+, trp(2)-CH), 118.3 (+, trp(2)-CH), 111.5 (+, trp(2)-CH), 110.2. (Cq, trp(2)-Car), 58.3 (+, phe(2)-CαH), 58.0 (+, pro(2)-CαH), 56.7 (+, nle(2)-CαH), 48.1 (–, pro(2)-CδH2), 46.4 (+, trp(2)-CαH), 34.2 (–, phe(2)-CH2), 32.2 (–, pro(2)-CβH2), 29.9 (–, nle(2)-CβH2), 26.9 (–, nle(2)-CδH2), 26.6 (–, trp(2)-CH2), 21.5 (–, nle(2)-CγH2), 21.0 (–, pro(2)-CγH2), 13.8 (+, nle(2)-CH3).
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