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C-13 NMR Shift Analysis Guide

This document contains the predicted C-13 NMR spectrum for 2-amino-3-methyl-pentanoic acid. The spectrum shows peaks at 177.0 ppm for the carboxyl carbon (C1), 64.7 ppm for the carbon attached to the amino group (C2), 35.5 ppm for the carbon between C1 and C2 (C3), 24.3 ppm for the methylene carbon (C4), 14.1 ppm and 11.2 ppm for the methyl carbons (C5). The protocol describes how each carbon chemical shift is estimated based on base shifts and corrections for neighboring groups and sterics.

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113 views2 pages

C-13 NMR Shift Analysis Guide

This document contains the predicted C-13 NMR spectrum for 2-amino-3-methyl-pentanoic acid. The spectrum shows peaks at 177.0 ppm for the carboxyl carbon (C1), 64.7 ppm for the carbon attached to the amino group (C2), 35.5 ppm for the carbon between C1 and C2 (C3), 24.3 ppm for the methylene carbon (C4), 14.1 ppm and 11.2 ppm for the methyl carbons (C5). The protocol describes how each carbon chemical shift is estimated based on base shifts and corrections for neighboring groups and sterics.

Uploaded by

Hanis
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© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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ChemNMR C-13 Estimation

14.1
O CH3 O

11.2 35.5 177.0 5 CH3 3


2 1 OH
64.7
OH 4
24.3
NH2
NH2
2-Amino-3-methyl-pentanoic acid

Estimation Quality: blue = good, magenta = medium, red = rough

180 160 140 120 100 80 60 40 20 0


PPM

Node Carbon number 13C Chemical Shift Comment


(ppm)
C=O(OH) C1 177.0 Carboxyl
C-NH3 C2 64.7 Aliphatic
C-CH3 C3 14.1 Aliphatic
Protocol of the C-13 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH2 24.3 -2.3 aliphatic


18.2 2 alpha -C
18.8 2 beta -C
-2.8 1 gamma -C(=O)-O
-5.1 1 gamma -N
-2.5 steric corrections
CH 35.5 -2.3 aliphatic
27.3 3 alpha -C
2.0 1 beta -C(=O)-O
9.4 1 beta -C
11.3 1 beta -N
-12.2 steric corrections
CH 64.7 -2.3 aliphatic
21.8 1 alpha -C(=O)-O
9.1 1 alpha -C
28.3 1 alpha -N
18.8 2 beta -C
-2.5 1 gamma -C
-8.5 steric corrections
C 177.0 166.0 1-carboxyl
11.0 1 -C-C-C
CH3 11.2 -2.3 aliphatic
9.1 1 alpha -C
9.4 1 beta -C
-5.0 2 gamma -C
0.0 1 delta -C(=O)-O
0.0 1 delta -N
CH3 14.1 -2.3 aliphatic
9.1 1 alpha -C
18.8 2 beta -C
-2.8 1 gamma -C(=O)-O
-2.5 1 gamma -C
-5.1 1 gamma -N
-1.1 steric corrections

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