squ11z1/Chronos-1.5B
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Given the following spectroscopic data for an unknown compound: Molecular Formula: C18H22N4O5S
Degree of Unsaturation (DoU): 10.0
Spectral Data:
- 13C NMR: δ 14.0 (1C, s), 24.3 (1C, s), 25.5 (2C, s), 42.0 (1C, s), 45.8 (2C, s), 47.3 (1C, s), 52.1 (1C, s), 113.4 (1C, s), 116.6 (1C, s), 142.2 (1C, s), 147.1 (1C, s), 154.... | COC(=O)CNC(=O)c1sc2ncn(CC(=O)N3CCCCC3)c(=O)c2c1C | Hard | Chemistry | Structure Elucidation | Advanced Reasoning | USPTO; NMRDB | Kehan Guo |
Given the following spectroscopic data for an unknown compound: Molecular Formula: C17H19FN2O4
Degree of Unsaturation (DoU): 9.0
Spectral Data:
- 13C NMR: δ 13.8 (1C, s), 47.2 (1C, s), 53.2 (1C, s), 56.0 (1C, s), 67.0 (1C, s), 75.1 (1C, s), 107.9 (1C, s), 108.7 (1C, s), 111.8-111.9 (2C, 111.8 (s), 111.8 (s)), 116.0 (1C... | COc1ccc(F)cc1NC(=O)N1CCO[C@H](c2ccc(C)o2)C1 | Hard | Chemistry | Structure Elucidation | Advanced Reasoning | USPTO; NMRDB | Kehan Guo |
Given the following spectroscopic data for an unknown compound: Molecular Formula: C18H15BrN2O4S
Degree of Unsaturation (DoU): 12.0
Spectral Data:
- 13C NMR: δ 35.5 (1C, s), 55.9 (1C, s), 56.0 (1C, s), 111.8 (1C, s), 114.8 (1C, s), 127.7 (1C, s), 128.0 (1C, s), 128.7 (1C, s), 129.8 (2C, s), 130.0 (1C, s), 132.0 (2C, s)... | COc1ccc(-c2nnc(SCC(=O)c3ccc(Br)cc3)o2)cc1OC | Hard | Chemistry | Structure Elucidation | Advanced Reasoning | USPTO; NMRDB | Kehan Guo |
Given the following spectroscopic data for an unknown compound: Molecular Formula: C18H23BrClNO6
Degree of Unsaturation (DoU): 7.0
Spectral Data:
- 13C NMR: δ 22.0 (1C, s), 22.2 (1C, s), 29.1-29.3 (2C, 29.2 (s), 29.2 (s)), 63.3 (1C, s), 75.0 (1C, s), 76.0-76.0 (2C, 76.0 (s), 76.0 (s)), 77.4 (1C, s), 111.3 (1C, s), 112.... | C[C@]1(Oc2c[nH]c3ccc(Br)c(Cl)c23)O[C@H](CO)[C@@](C)(O)[C@](C)(O)[C@@]1(C)O | Hard | Chemistry | Structure Elucidation | Advanced Reasoning | USPTO; NMRDB | Kehan Guo |
Given the following spectroscopic data for an unknown compound: Molecular Formula: C23H26N4O2
Degree of Unsaturation (DoU): 13.0
Spectral Data:
- 13C NMR: δ 23.5 (1C, s), 24.2 (1C, s), 27.7 (1C, s), 33.2 (1C, s), 34.6 (1C, s), 36.6 (1C, s), 42.8 (1C, s), 45.8 (1C, s), 53.2 (1C, s), 123.8 (1C, s), 126.7 (1C, s), 127.2 (... | O=C(CCCc1nc(-c2cccnc2)no1)N1CCC[C@@H](Cc2ccccc2)C1 | Hard | Chemistry | Structure Elucidation | Advanced Reasoning | USPTO; NMRDB | Kehan Guo |
Given the following spectroscopic data for an unknown compound: Molecular Formula: C20H17FN4O2
Degree of Unsaturation (DoU): 14.0
Spectral Data:
- 13C NMR: δ 35.3 (1C, s), 40.5 (1C, s), 73.2 (1C, s), 113.2 (1C, s), 114.5 (1C, s), 119.1 (1C, s), 123.2 (1C, s), 126.9 (2C, s), 127.8 (1C, s), 128.5 (2C, s), 130.5 (1C, s), ... | Cn1nc(NC(=O)c2cccc(F)c2)c2c1NC(=O)C[C@@H]2c1ccccc1 | Hard | Chemistry | Structure Elucidation | Advanced Reasoning | USPTO; NMRDB | Kehan Guo |
Given the following spectroscopic data for an unknown compound: Molecular Formula: C24H25N3O2S
Degree of Unsaturation (DoU): 14.0
Spectral Data:
- 13C NMR: δ 37.8 (1C, s), 42.0 (1C, s), 44.6 (1C, s), 53.4 (1C, s), 54.8 (1C, s), 85.9 (1C, s), 120.6 (2C, s), 121.1 (1C, s), 126.2 (2C, s), 127.5 (1C, s), 128.3 (1C, s), 128... | O=C(CSc1ccncc1)NCCN1Cc2ccccc2O[C@@H](c2ccccc2)C1 | Hard | Chemistry | Structure Elucidation | Advanced Reasoning | USPTO; NMRDB | Kehan Guo |
Given the following spectroscopic data for an unknown compound: Molecular Formula: C18H26N2O3
Degree of Unsaturation (DoU): 7.0
Spectral Data:
- 13C NMR: δ 19.4 (1C, s), 22.1 (1C, s), 28.9 (1C, s), 31.4 (1C, s), 33.8 (1C, s), 43.7 (1C, s), 50.0 (1C, s), 55.1 (1C, s), 66.8 (1C, s), 69.7 (1C, s), 72.2 (1C, s), 114.6 (2C,... | C[C@@H]1CCN(C(=O)Nc2ccc(O[C@@H]3CCOC3)cc2)[C@H](C)C1 | Hard | Chemistry | Structure Elucidation | Advanced Reasoning | USPTO; NMRDB | Kehan Guo |
Given the following spectroscopic data for an unknown compound: Molecular Formula: C13H15NO3
Degree of Unsaturation (DoU): 7.0
Spectral Data:
- 13C NMR: δ -2.1 (1C, s)
- 1H NMR: δ 0.06 (4H, s). Determine the complete molecular structure. | C#CC(C)(C)NC(=O)c1ccc(OC)c(O)c1 | Hard | Chemistry | Structure Elucidation | Advanced Reasoning | USPTO; NMRDB | Kehan Guo |
Given the following spectroscopic data for an unknown compound: Molecular Formula: C18H24N2O
Degree of Unsaturation (DoU): 8.0
Spectral Data:
- 13C NMR: δ 14.8 (1C, s), 21.1 (1C, s), 21.9 (1C, s), 31.1 (1C, s), 32.4 (1C, s), 32.9 (1C, s), 36.7 (1C, s), 39.3 (1C, s), 56.2 (1C, s), 108.8 (1C, s), 111.3 (1C, s), 118.6 (1C... | C[C@H]1[C@@H](NC(=O)Cc2c[nH]c3ccccc23)CCC[C@@H]1C | Hard | Chemistry | Structure Elucidation | Advanced Reasoning | USPTO; NMRDB | Kehan Guo |
Given the following spectroscopic data for an unknown compound: Molecular Formula: C18H16F3N5O
Degree of Unsaturation (DoU): 12.0
Spectral Data:
- 13C NMR: δ 37.4 (1C, s), 43.6 (1C, s), 107.0 (1C, s), 119.7 (2C, s), 119.9 (1C, s), 123.4 (1C, s), 123.6 (1C, s), 126.7 (1C, s), 130.3 (1C, s), 133.6 (1C, s), 133.8 (1C, s),... | Cn1nc(CNC(=O)Nc2ccccc2C(F)(F)F)cc1-c1ccncc1 | Hard | Chemistry | Structure Elucidation | Advanced Reasoning | USPTO; NMRDB | Kehan Guo |
Given the following spectroscopic data for an unknown compound: Molecular Formula: C16H24N6O2S
Degree of Unsaturation (DoU): 8.0
Spectral Data:
- 13C NMR: δ 13.0 (1C, s), 13.5 (1C, s), 21.7 (1C, s), 24.4 (1C, s), 45.4 (2C, s), 49.1 (2C, s), 53.7 (1C, s), 110.4 (1C, s), 112.2-112.3 (2C, 112.2 (s), 112.2 (s)), 128.6 (1C,... | CCCCS(=O)(=O)N1CCN(c2ccc(-n3ccnc3C)nn2)CC1 | Hard | Chemistry | Structure Elucidation | Advanced Reasoning | USPTO; NMRDB | Kehan Guo |
Given the following spectroscopic data for an unknown compound: Molecular Formula: C21H17FN2O3S
Degree of Unsaturation (DoU): 14.0
Spectral Data:
- 13C NMR: δ 25.7 (1C, s), 29.3 (1C, s), 61.3 (1C, s), 68.2 (1C, s), 77.6 (1C, s), 111.7 (1C, s), 112.6 (1C, s), 112.8 (1C, s), 120.6 (1C, s), 122.2 (1C, s), 123.3 (1C, s), 1... | O=C(c1cc2ccccc2o1)N(C[C@H]1CCCO1)c1nc2c(F)cccc2s1 | Hard | Chemistry | Structure Elucidation | Advanced Reasoning | USPTO; NMRDB | Kehan Guo |
Given the following spectroscopic data for an unknown compound: Molecular Formula: C15H16N2O3S
Degree of Unsaturation (DoU): 9.0
Spectral Data:
- 13C NMR: δ 23.5 (1C, s), 25.7 (1C, s), 29.3 (1C, s), 34.4 (1C, s), 49.3 (1C, s), 65.8 (1C, s), 122.1 (1C, s), 122.3 (1C, s), 124.6 (1C, s), 126.2 (1C, s), 135.1 (1C, s), 152.... | O=C(CCCc1nc2ccccc2s1)N[C@H]1CCOC1=O | Hard | Chemistry | Structure Elucidation | Advanced Reasoning | USPTO; NMRDB | Kehan Guo |
Given the following spectroscopic data for an unknown compound: Molecular Formula: C16H20N2O4S
Degree of Unsaturation (DoU): 8.0
Spectral Data:
- 13C NMR: δ 19.4 (1C, s), 23.7 (1C, s), 35.4 (1C, s), 50.8 (1C, s), 51.1 (1C, s), 107.0 (1C, s), 118.5 (1C, s), 124.7 (1C, s), 124.9 (1C, s), 128.4 (1C, s), 128.7 (1C, s), 130... | COC(=O)c1cc(S(=O)(=O)N[C@H](C)c2ccccc2C)cn1C | Hard | Chemistry | Structure Elucidation | Advanced Reasoning | USPTO; NMRDB | Kehan Guo |
Given the following spectroscopic data for an unknown compound: Molecular Formula: C18H18ClNO2
Degree of Unsaturation (DoU): 10.0
Spectral Data:
- 13C NMR: δ 21.3 (1C, s), 27.8 (1C, s), 42.0 (1C, s), 47.7 (1C, s), 70.0 (1C, s), 110.3 (1C, s), 124.7 (1C, s), 127.1 (2C, s), 128.6 (2C, s), 131.3 (1C, s), 133.9 (1C, s), 13... | Cc1ccc2c(c1)N(C(=O)C[C@H](O)c1ccc(Cl)cc1)CC2 | Hard | Chemistry | Structure Elucidation | Advanced Reasoning | USPTO; NMRDB | Kehan Guo |
Given the following spectroscopic data for an unknown compound: Molecular Formula: C10H12N4O5S
Degree of Unsaturation (DoU): 7.0
Spectral Data:
- 13C NMR: δ 61.5 (1C, s), 71.0 (1C, s), 74.8 (1C, s), 85.4 (1C, s), 92.0 (1C, s), 97.1 (1C, s), 149.3 (1C, s), 156.1 (1C, s), 163.3 (1C, s), 164.1 (1C, s)
- 1H NMR: δ 3.68 (1H... | O=c1[nH]cnc2c1[nH]c(=S)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | Hard | Chemistry | Structure Elucidation | Advanced Reasoning | USPTO; NMRDB | Kehan Guo |
Given the following spectroscopic data for an unknown compound: Molecular Formula: C19H18FN3OS
Degree of Unsaturation (DoU): 12.0
Spectral Data:
- 13C NMR: δ 26.6 (1C, s), 33.3 (1C, s), 43.6 (1C, s), 49.3 (1C, s), 51.0 (1C, s), 51.4 (1C, s), 107.0 (1C, s), 116.1 (1C, s), 122.2 (1C, s), 124.4 (1C, s), 125.6 (1C, s), 126... | CC(=O)c1cc(CN2CCC3=NN=C(c4ccccc4F)[C@@H]3C2)cs1 | Hard | Chemistry | Structure Elucidation | Advanced Reasoning | USPTO; NMRDB | Kehan Guo |
Given the following spectroscopic data for an unknown compound: Molecular Formula: C15H25N3O3S
Degree of Unsaturation (DoU): 5.0
Spectral Data:
- 13C NMR: δ 15.5 (1C, s), 17.8 (1C, s), 24.2 (1C, s), 25.5 (2C, s), 36.8 (1C, s), 50.0 (2C, s), 51.4 (1C, s), 66.6 (1C, s), 110.3 (1C, s), 127.8 (1C, s), 136.6 (1C, s), 148.2 ... | C[C@H](Nc1ccc(S(=O)(=O)N2CCCCC2)cn1)[C@@H](C)CO | Hard | Chemistry | Structure Elucidation | Advanced Reasoning | USPTO; NMRDB | Kehan Guo |
Given the following spectroscopic data for an unknown compound: Molecular Formula: C20H28N4O2
Degree of Unsaturation (DoU): 9.0
Spectral Data:
- 13C NMR: δ 11.2 (1C, s), 11.6 (1C, s), 21.0 (1C, s), 24.5 (1C, s), 34.4 (1C, s), 47.2 (1C, s), 47.6 (1C, s), 58.8 (1C, s), 59.0 (1C, s), 68.4 (1C, s), 116.0 (1C, s), 127.0 (1C... | COCCn1nc(C)c(NC(=O)N2CCC[C@H]2c2cccc(C)c2)c1C | Hard | Chemistry | Structure Elucidation | Advanced Reasoning | USPTO; NMRDB | Kehan Guo |
Given the following spectroscopic data for an unknown compound: Molecular Formula: C16H9FN4O2S2
Degree of Unsaturation (DoU): 14.0
Spectral Data:
- 13C NMR: δ 108.7 (1C, s), 116.8 (2C, s), 122.0 (2C, s), 126.7 (1C, s), 128.7 (1C, s), 131.2 (1C, s), 132.1 (1C, s), 148.9 (1C, s), 156.3 (1C, s), 159.9 (1C, s), 161.2 (1C, ... | Fc1ccc(Oc2ccnc(Sc3nnc(-c4cccs4)o3)n2)cc1 | Hard | Chemistry | Structure Elucidation | Advanced Reasoning | USPTO; NMRDB | Kehan Guo |
Given the following spectroscopic data for an unknown compound: 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 ... | CC(=O)OCC=Cc1ccccc1 | Hard | Chemistry | Structure Elucidation | Advanced Reasoning | Publication supporting information | Jieyu Lu |
Given the following spectroscopic data for an unknown compound: Molecular Formula: 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... | CC(C)C(C)(O)C(=O)Cc1ccccn1 | Hard | Chemistry | Structure Elucidation | Advanced Reasoning | Publication supporting information | Jieyu Lu |
Given the following spectroscopic data for an unknown compound: 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, 1... | COc1cc(C=CC(=O)N(C)OC)c(C=O)c(OC)c1OC | Hard | Chemistry | Structure Elucidation | Advanced Reasoning | Publication supporting information | Jieyu Lu |
Given the following spectroscopic data for an unknown compound: Molecular Formula: 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). Determine the complete molecular structure. | O=C1CCOC1 | Hard | Chemistry | Structure Elucidation | Advanced Reasoning | Publication supporting information | Jieyu Lu |
Given the following spectroscopic data for an unknown compound: Molecular Formula: 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). Determine the complete molecular structure. | Cc1ccc([N+](=O)[O-])cc1 | Hard | Chemistry | Structure Elucidation | Advanced Reasoning | Publication supporting information | Jieyu Lu |
Given the following spectroscopic data for an unknown compound: Molecular Formula: 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.... | COc1ccc([Se]c2ccccc2)cc1 | Hard | Chemistry | Structure Elucidation | Advanced Reasoning | Publication supporting information | Jieyu Lu |
Given the following spectroscopic data for an unknown compound: 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 [(... | O=CC(I)=Cc1ccccc1 | Hard | Chemistry | Structure Elucidation | Advanced Reasoning | Publication supporting information | Jieyu Lu |
Given the following spectroscopic data for an unknown compound: Molecular Formula: 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, 1... | CCc1cc2ccccc2[nH]1 | Hard | Chemistry | Structure Elucidation | Advanced Reasoning | Publication supporting information | Jieyu Lu |
Given the following spectroscopic data for an unknown compound: Molecular Formula: 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, ... | N#CCC(C#N)C1CCCC1 | Hard | Chemistry | Structure Elucidation | Advanced Reasoning | Publication supporting information | Jieyu Lu |
Given the following spectroscopic data for an unknown compound: 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. Determine the complete molecular str... | Cc1ccccc1C(=O)O | Hard | Chemistry | Structure Elucidation | Advanced Reasoning | Publication supporting information | Jieyu Lu |
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