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Fix issue from previous commit
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nicolejung authored Sep 17, 2023
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6 changes: 3 additions & 3 deletions docs/repo/details_standards/analyses_test.mdx
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Expand Up @@ -42,9 +42,9 @@ The inline notation gives a short summary of the metadata and a list of all sign
(8) Example for isomers: <br />
<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 />
(9) Example for assignment according to option 1: <br />
<sup>1</sup>H NMR (250 MHz, CDCl<sub>3</sub>, ppm) δ = 7.08 (dd, <i>J</i> = 7.6, 1.2 Hz, 1H, NHCC<i>H</i>), 6.97 (pstd, <i>J</i> = 7.6, 1.2 Hz, 1H, CHCC<i>H</i>), 6.63 (pstd, <i>J</i> = 7.6, 1.2 Hz, 1H, NHCCHC<i>H</i>), 6.48 (dd, <i>J</i> = 7.6, 1.2 Hz, 1H, CHCCHC<i>H</i>), 3.85 (bs, 1H, N<i>H</i>), 3.40–3.22 (m, 2H, NHC<i>H</i>2), 3.02–2.84 (m, 1H, C<i>H</i>CH<sub>3</sub>), 2.07–1.92 (m, 1H, CH<sub>a</sub>), 1.76–1.61 (m, 1H, CH<sub>b</sub>), 1.30 (d, <i>J</i> = 7.0 Hz, 3H, CH<sub>3</sub>).
(10) Example for assignment according to option 2: <br />
<sup>1</sup>H NMR (250 MHz, CDCl<sub>3</sub>, ppm) δ = 7.08 (dd, <i>J</i> = 7.6, 1.2 Hz, 1H, H-5), 6.97 (pstd, <i>J</i> = 7.6, 1.2 Hz, 1H, H-7), 6.63 (pstd, <i>J</i> = 7.6, 1.2 Hz, 1H, H-6), 6.48 (dd, <i>J</i> = 7.6, 1.2 Hz, 1H, H-8), 3.85 (bs, 1H, N<i>H</i>), 3.40–3.22 (m, 2H, H-2), 3.02–2.84 (m, 1H, H-4), 2.07–1.92 (m, 1H, H<sub>a</sub>-3), 1.76–1.61 (m, 1H, H<sub>b</sub>-3), 1.30 (d, <i>J</i> = 7.0 Hz, 3H, CH<sub>3</sub>).
(10) Example for assignment according to option 2: <br />
<sup>1</sup>H NMR (250 MHz, CDCl<sub>3</sub>, ppm) δ = 7.08 (dd, <i>J</i> = 7.6, 1.2 Hz, 1H, NHCC<i>H</i>), 6.97 (pstd, <i>J</i> = 7.6, 1.2 Hz, 1H, CHCC<i>H</i>), 6.63 (pstd, <i>J</i> = 7.6, 1.2 Hz, 1H, NHCCHC<i>H</i>), 6.48 (dd, <i>J</i> = 7.6, 1.2 Hz, 1H, CHCCHC<i>H</i>), 3.85 (bs, 1H, N<i>H</i>), 3.40–3.22 (m, 2H, NHC<i>H</i>2), 3.02–2.84 (m, 1H, C<i>H</i>CH<sub>3</sub>), 2.07–1.92 (m, 1H, CH<sub>a</sub>), 1.76–1.61 (m, 1H, CH<sub>b</sub>), 1.30 (d, <i>J</i> = 7.0 Hz, 3H, CH<sub>3</sub>).
(11) Example for assignment according to option 3: <br />
<sup>1</sup>H NMR (250 MHz, CDCl<sub>3</sub>, ppm) δ = 7.08 (dd, <i>J</i> = 7.6, 1.2 Hz, 1H, H<sub>ar</sub>), 6.97 (pstd, <i>J</i> = 7.6, 1.2 Hz, 1H, H<sub>ar</sub>), 6.63 (pstd, <i>J</i> = 7.6, 1.2 Hz, 1H, H<sub>ar</sub>), 6.48 (dd, <i>J</i> = 7.6, 1.2 Hz, 1H, H<sub>ar</sub>), 3.85 (bs, 1H, N<i>H</i>), 3.40–3.22 (m, 2H, H-2), 3.02–2.84 (m, 1H, H-4), 2.07–1.92 (m, 1H, H<sub>a</sub>-3), 1.76–1.61 (m, 1H, H<sub>b</sub>-3), 1.30 (d, <i>J</i> = 7.0 Hz, 3H, CH<sub>3</sub>).

Expand Down Expand Up @@ -98,7 +98,7 @@ Wherever possible, assignments should be given -but are not mandatory. Following
- If one provides a numbered structure as image format. This image has to be given as an additional dataset for the analysis.
In the case given above, we could add the information on the atom assigned as follows: H-1, H-2, H<sub>a</sub>-3, H<sub>b</sub>-3, H-4, H-5, H-6, H-8 (see **example No 9**).

**Option 2** for giving explicit and clear assignments: The assignment can be done by giving fragments that describe the chemical environment of the proton sufficiently. In that case, the assigned nucleus is indicated by italicisation. In the example of (<i>S</i>)-4-methyl-1,2,3,4-tetrahydroquinoline, the assignment can be given as follows (from N-1 to C-8): NH, NHC<i>H</i>2, CH<sub>a</sub>, CH<sub>b</sub>, C<i>H</i>CH<sub>3</sub>, CHC<i>H</i><sub>3</sub>, NHCC<i>H</i>, NHCCHC<i>H</i>, CHCC<i>H</i>, CHCCHC<i>H</i> (see **example No 10**).
**Option 2** for giving explicit and clear assignments: The assignment can be done by giving fragments that describe the chemical environment of the proton sufficiently. In that case, the assigned nucleus is indicated by italicisation. In the example of (<i>S</i>)-4-methyl-1,2,3,4-tetrahydroquinoline, the assignment can be given as described in **example No 10**.

**Option 3** In some cases, an explicit and clear assignments might be (partly difficult). In such cases, the assignment of groups can be done by giving fragment descriptions such as "ar" (=aryl) that describe the chemical environment. For the example of (<i>S</i>)-4-methyl-1,2,3,4-tetrahydroquinoline, the assignment can be given as described in **example No 11**.

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