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Table 1 Ten of the largest subgroups by the direct environment of the phosphorus atom found in the Ilm-NMR-P31 database and their frequency, the median number of carbon atoms, the median molecular weight, the median 31P NMR shift as well as the standard deviation of the 31P shifts per subgroup

From: Ilm-NMR-P31: an open-access 31P nuclear magnetic resonance database and data-driven prediction of 31P NMR shifts

P Env.

Freq.

Med. C Atoms

Med. MW

Med. 31P Shift / ppm

SD 31P Shift / ppm

C1O1O1O2

2351

13

309.3

20.4

11.7

C1C1C1

815

16

289.4

− 16.5

42.0

C1C1C1O2

606

16

305.1

36.7

19.9

C1C1O1O2

428

13

283.5

38.1

15.7

C1C1C1C1

375

28

499.5

24.1

22.7

O1O1O1O2

312

13

313.8

− 4.9

22.9

C1C1C1C2

275

27

442.4

16.9

12.4

N1O1O1O2

249

12

298.3

3.0

13.3

C1C1C1S2

245

15

298.4

41.2

22.7

O1O1O1

208

9

226.9

132.7

29.6