9-isopropyl-N-(4-(trifluoromethoxy)benzyl)-9H-purin-6-amine

m 228

Formula: C16H16F3N5O

Canonical Smiles: CC(n1cnc2c1ncnc2NCc1ccc(cc1)OC(F)(F)F)C

Inchi: InChI=1S/C16H16F3N5O/c1-10(2)24-9-23-13-14(21-8-22-15(13)24)20-7-11-3-5-12(6-4-11)25-16(17,18)19/h3-6,8-10H,7H2,1-2H3,(H,20,21,22)

Inchikey: ACFVTUUDIKIFOX-UHFFFAOYSA-N

Mass: 351.13

Publication (over 3 years ago)

Authors:

Nicole Jung

Simone Gräßle

Affiliation:

Karlsruhe Institute of Technology, Institute of Organic Chemistry (Stefan Bräse Group)

Karlsruhe Institute of Technology, Institute of Organic Chemistry (Stefan Bräse Group)

DOI: 10.14272/ACFVTUUDIKIFOX-UHFFFAOYSA-N

Characterization

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NMR/1H/CDCl3/400

1H NMR (400 MHz, CHLOROFORM-d) d = 1.50 (d, J = 6.8 Hz, 6 H), 4.75 (quin, J = 6.8 Hz, 1 H), 4.83 (bs., 2 H), 6.84 (s, 1 H), 7.04 - 7.12 (m, 2 H), 7.31 - 7.40 (m, 2 H), 7.59 (s, 1 H), 8.33 (s, 1 H) ppm.

DOI: 10.14272/ACFVTUUDIKIFOX-UHFFFAOYSA-N/NMR/1H/CDCl3/400

Thumb 186

NMR/13C/CDCl3/100

13C NMR (101 MHz, CDCl3), δ = 154.8, 153.0, 149.2, 148.5, 137.8, 137.5, 129.0 (2 C), 121.2 (2 C), 120.6 (q, J = 257.1 Hz), 120.2, 47.1, 43.7, 22.8 (3 C).  

DOI: 10.14272/ACFVTUUDIKIFOX-UHFFFAOYSA-N/NMR/13C/CDCl3/100

Thumb ir v186

IR

IR (ATR): ν˜ = 3277, 2981, 2917, 1625, 1581, 1537, 1505, 1478, 1401, 1344, 1321, 1262, 1214, 1153, 1078, 1014, 978, 920, 883, 829, 811, 795, 696, 645, 611, 548, 495cm–1.

DOI: 10.14272/ACFVTUUDIKIFOX-UHFFFAOYSA-N/IR

Nopreview

Mass/EI

MS (70 eV, EI, 60 °C) m/z (%): 351.1 (100), 308.1 (38), 190.0 (32), 162.1 (15), 153.0 (22), 111.1 (14), 97.1 (22), 83.1 (25), 57.1 (29), 43.0 (35).

– HRMS (C16H16OF3N5): ber. 351.1307; gef. 351.1309.

DOI: 10.14272/ACFVTUUDIKIFOX-UHFFFAOYSA-N/Mass/EI


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