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Update analyses_test.mdx
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nicolejung authored Sep 8, 2023
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Expand Up @@ -21,13 +21,13 @@ The inline notation gives a short summary of the metadata and a list of all sign
(3) Example with solvent ratio where CDCl3 is used as a reference:
<sup>1</sup>H NMR (400 MHz, CDCl<sub>3</sub>/DMF-d7 5:1, 25 °C): δ [ppm] = 7.28 (dd, <i>J</i> = 1.6, 7.7 Hz, 1H), 7.14 (ddd, <i>J</i> = 8.2, 7.3, 1.6 Hz, 1H), 6.74–6.66 (m, 2H), 4.94 (s, 2H), 4.04 (br.s, 2H), 2.12 (s, 3H).<br /><br />
(4) Example with additional standard TMS:
<sup>1</sup>H NMR (400 MHz, CDCl<sub>3</sub>, 25 °C, TMS): δ [ppm] = 7.28 (dd, <i>J</i> = 1.6, 7.7 Hz, 1H), 7.14 (ddd, <i>J</i> = 8.2, 7.3, 1.6 Hz, 1H), 6.74–6.66 (m, 2H), 4.94 (s, 2H), 4.04 (br.s, 2H), 2.12 (s, 3H). <br />
<sup>1</sup>H NMR (400 MHz, CDCl<sub>3</sub>, 25 °C, TMS): δ [ppm] = 7.28 (dd, <i>J</i> = 1.6, 7.7 Hz, 1H), 7.14 (ddd, <i>J</i> = 8.2, 7.3, 1.6 Hz, 1H), 6.74–6.66 (m, 2H), 4.94 (s, 2H), 4.04 (br.s, 2H), 2.12 (s, 3H). <br /> <br />
(5) Example with order of coupling constants, if available and required:
<sup>1</sup>H NMR (400 MHz, DMF-d7 [2.75 ppm], 25 °C): δ [ppm] = 7.28 (dd, <i>J</i> = 7.7, 1.6 Hz, 1H), 7.14 (ddd, 3<i>J</i> = 8.2, 3<i>J</i> = 7.3, 4<i>J</i> = 1.6 Hz, 1H), 6.74–6.66 (m, 2H), 4.94 (s, 2H), 4.04 (br.s, 2H), 2.12 (s, 3H). <br />
<sup>1</sup>H NMR (400 MHz, DMF-d7 [2.75 ppm], 25 °C): δ [ppm] = 7.28 (dd, <i>J</i> = 7.7, 1.6 Hz, 1H), 7.14 (ddd, 3<i>J</i> = 8.2, 3<i>J</i> = 7.3, 4<i>J</i> = 1.6 Hz, 1H), 6.74–6.66 (m, 2H), 4.94 (s, 2H), 4.04 (br.s, 2H), 2.12 (s, 3H). <br /> <br />
(6) Example with couplings which are not H,H couplings:
<sup>1</sup>H NMR (400 MHz, DMF-d7 [2.75 ppm], 25 °C): δ [ppm] = 7.28 (dd, <i>J</i> = 1.6, J = 7.7 Hz, 1H), 7.14 (ddd, 3<i>J</i> = 8.2, 3<i>J</i>H,F = 7.3, 4<i>J</i> = 1.6 Hz, 1H), 6.74–6.66 (m, 2H), 4.94 (s, 2H), 4.04 (br.s, 2H), 2.12 (s, 3H).<br />
<sup>1</sup>H NMR (400 MHz, DMF-d7 [2.75 ppm], 25 °C): δ [ppm] = 7.28 (dd, <i>J</i> = 1.6, J = 7.7 Hz, 1H), 7.14 (ddd, 3<i>J</i> = 8.2, 3<i>J</i>H,F = 7.3, 4<i>J</i> = 1.6 Hz, 1H), 6.74–6.66 (m, 2H), 4.94 (s, 2H), 4.04 (br.s, 2H), 2.12 (s, 3H).<br /> <br />
(7) Example with missing protons and impurities:
<sup>1</sup>H NMR (400 MHz, MeOD-d4, 25 °C): δ [ppm] = 7.28 (dd, <i>J</i> = 1.6, <i>J</i> = 7.7 Hz, 1H), 7.14 (ddd, 3<i>J</i> = 8.2, 3<i>J</i>H,F = 7.3, 4<i>J</i> = 1.6 Hz, 1H), 6.74–6.66 (m, 2H), 4.94 (s, 2H), 4.04 (br.s, 2H), 2.12 (s, 3H). Missing signal (1H, OH) due to H/D exchange in MeOD. Impurities: 10% impurities due to the formation of the cis-isomer during the measurement of the sample.<br />
<sup>1</sup>H NMR (400 MHz, MeOD-d4, 25 °C): δ [ppm] = 7.28 (dd, <i>J</i> = 1.6, <i>J</i> = 7.7 Hz, 1H), 7.14 (ddd, 3<i>J</i> = 8.2, 3<i>J</i>H,F = 7.3, 4<i>J</i> = 1.6 Hz, 1H), 6.74–6.66 (m, 2H), 4.94 (s, 2H), 4.04 (br.s, 2H), 2.12 (s, 3H). Missing signal (1H, OH) due to H/D exchange in MeOD. Impurities: 10% impurities due to the formation of the cis-isomer during the measurement of the sample.<br /> <br />
(8) Example for isomers:
<sup>1</sup>H NMR (500 MHz, MeOD-d<sub>4</sub> [3.31 ppm], ppm) δ = 13.23 (bs, 0.4H, CO<sub>2</sub>H-isomer1), 12.98 (bs, 0.6H, CO<sub>2</sub>H-isomer2), 8.24 (d, 0.6H, <i>J</i> = 1.5 Hz, CH-isomer2), 8.21 (d, 0.4H, <i>J</i> = 1.5 Hz, CH-isomer1), 3.30 (s, 3H, CH<sub>3</sub>-isomer1+-isomer2) etc.<br />

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