Datasets:
Marshtomp
/
chemistry_nmr_demo

Dataset card Data Studio Files
xet
Community
1
SN
int64
1
10
MOLECULAR_FORMULA
stringclasses
6 values
SPEC_DATA
stringclasses
10 values
SMILES
stringclasses
10 values
1
null
1 H NMR (200 MHz, CDCl3) δ 7.42-7.26 (m, 5H), 6.57 (d, J = 15.80, 1H), 6.28 (dt, J = 15.80, 6.40, 1H), 4.73 (dd, J = 6.40, 1.20, 2H), 2.10 (s, 3H); 13C NMR (50 MHz, CDCl3) δ 170.75, 136.20, 134.14, 128.56, 128.01, 126.55, 123.17, 64.91, 20.77; TLC Rf 0.29 (EtOAc/hexanes, 1/20).
CC(=O)OCC=Cc1ccccc1
2
C12H18NO2
1H NMR (400 MHz, CDCl3): δ = 8.50 (d, J = 4.4 Hz, 1 H), 7.68 (t, J = 7.7 Hz, 1 H), 7.26 (d, J = 7.8 Hz, 1 H), 7.22 – 7.16 (m, 1 H), 4.19 (d, J = 13.9 Hz, 1 H), 4.01 (d, J = 13.9 Hz, 1 H), 2.13 – 2.02 (m, 1 H), 1.31 (s, 3 H), 1.01 (d, J = 6.7 Hz, 3 H), 0.80 (d, J = 6.8 Hz, 3 H). 13C NMR (100 MHz, CDCl3): δ = 212.7, 154.8, 148.7, 137.2, 124.3, 122.0, 81.2, 47.0, 34.8, 23.5, 17.1, 16.1.
CC(C)C(C)(O)C(=O)Cc1ccccn1
3
null
1H NMR (500 MHz, CDCl3) δ 10.35 (s, 1H), 8.31 (d, J = 15.7 Hz, 1H), 6.79 (s, 1H), 6.74 (d, J = 15.6 Hz, 1H), 3.94 (s, 3H), 3.93 (s, 3H), 3.85 (s, 3H), 3.70 (s, 3H), 3.24 (s, 3H); 13C NMR (101 MHz, CDCl3) δ 190.0, 166.2, 157.7, 157.5, 142.5, 142.3, 134.2, 121.5, 119.3, 106.9, 62.3, 61.8, 61.0, 56.2, 32.4;
COc1cc(C=CC(=O)N(C)OC)c(C=O)c(OC)c1OC
4
C4H6O2
1H NMR (400 MHz) δ 4.58 (d, 2 H, J = 12.3 Hz), 4.08 (ddd, 2 H, J = 11.4, 7.7, 6.9 Hz), 2.71 (ddd, 2 H, J = 7.7, 6.9, 14.4 Hz).
O=C1CCOC1
5
C7H7NO2
1H NMR (400 MHz) δ 8.01 (ddd, 2 H, J = 8.2, 1.9, 0.5 Hz), 7.39 (ddd, 2 H, J = 8.2, 0.5, 1.5 Hz), 2.31 (3 H).
Cc1ccc([N+](=O)[O-])cc1
6
C13H12OSe
1H NMR (CDCl3, 400 MHz): δ 7.50 (d, J = 8.8 Hz, 2H); 7.33-7.31 (m, 2H); 7.21-7.16 (m, 3H); 6.84 (d, J = 8.4 Hz, 2H); 3.79 (s, 3H). 13C NMR (CDCl3 100 MHz); δ (ppm): 159.7, 136.5, 133.2, 130.9, 129.1, 126.4, 119.9, 115.1, 55.2. MS (relative intensity) m/z: 264 (65), 262 (34), 184 (100), 153 (32), 65 (14).
COc1ccc([Se]c2ccccc2)cc1
7
null
1H-NMR (400 MHz, CDCl3) δH 8.80 (d, J = 0.7 Hz, 1H), 8.11 – 8.08 (m, 1H), 8.06 – 7.97 (m, 2H), 7.59 – 7.41 (stack, 3H). 13C{ 1 H}-NMR (101 MHz, CDCl3) δC 189.1 (CH), 155.8 (CH), 134.1 (C), 131.6 (CH), 130.5 (CH), 128.6 (CH), 105.9 (C). LRMS (ES+): 313.1 [(M + Na + MeOH)+ , 30%], 281.1 [100, (M + Na)+ ], 259.1 [40, (M + H)+ ].
O=CC(I)=Cc1ccccc1
8
C10H11N
1H NMR (CDCl3, 400 MHz) δ 7.71 (s, 1H), 7.53-7.51 (m, 1H), 7.24-7.18 (m, 1H), 7.12-7.04 (m, 2H), 6.22 (s, 1H), 2.75-2.69 (m, 2H), 1.32-1.28 (t, J = 8 Hz, 8 Hz, 3H); 13C NMR (CDCl3, 101 MHz) δ 141.5, 135.9, 128.8, 121.0, 119.8, 119.6, 110.2, 98.5, 21.3, 13.2.
CCc1cc2ccccc2[nH]1
9
C9H12N2
1H NMR (400 MHz, CDCl3) δ 2.95-2.87 (m, 1H ), 2.80 – 2.61 (m, 2H), 2.28 – 2.10 (m, 1H), 2.05 – 1.81 (m, 2H), 1.81 – 1.51 (m, 4H), 1.51 – 1.19 (m, 2H). 13C NMR (101 MHz, CDCl3) δ 118.5, 115.9, 41.0, 33.6, 30.9, 29.7, 25.2, 25.0, 20.5. HR-MS (ESI) (M+NH4) + : calc. 166.1339, found 166.1338
N#CCC(C#N)C1CCCC1
10
null
1H NMR (600 MHz, DMSO) δ 12.77 (s, 1H), 7.81 (dd, J = 7.8, 1.5 Hz, 1H), 7.43 (td, J = 7.5, 1.5 Hz, 1H), 7.30 – 7.25 (m, 2H), 2.51 (s, 3H). 13C NMR (150 MHz, DMSO) δ 168.7, 139.0, 131.7, 131.5, 130.5, 130.2, 125.8, 21.3.
Cc1ccccc1C(=O)O