tert-butyl (2-(6-((3-(trifluoromethyl)benzyl)amino)-9H-purin-9-yl)ethyl)carbamate

m 224

Formula: C20H23F3N6O2

Canonical Smiles: O=C(OC(C)(C)C)NCCn1cnc2c1ncnc2NCc1cccc(c1)C(F)(F)F

Inchi: InChI=1S/C20H23F3N6O2/c1-19(2,3)31-18(30)24-7-8-29-12-28-15-16(26-11-27-17(15)29)25-10-13-5-4-6-14(9-13)20(21,22)23/h4-6,9,11-12H,7-8,10H2,1-3H3,(H,24,30)(H,25,26,27)

Inchikey: LZLOWOKZZGJPIW-UHFFFAOYSA-N

Mass: 436.18

Publication (almost 4 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/LZLOWOKZZGJPIW-UHFFFAOYSA-N

Characterization

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NMR/1H/CDCl3/400

1H NMR (400 MHz, Chloroform-d), δ = 8.32 (s, 1 H), 7.60 - 7.58 (m, 2 H), 7.52 (d, J = 7.7 Hz, 1 H), 7.47 (d, J = 7.9 Hz, 1 H), 7.37 (t, J = 7.7 Hz, 1 H), 6.99 (bs, 1 H), 5.24 (bs, 1 H), 4.88 (bs, 2 H), 4.27 (bs, 2 H), 3.51 (bd, J = 5.8 Hz, 2 H), 1.35 (s, 9 H).

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

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NMR/13C/CDCl3/100

13C NMR (101 MHz, Chloroform-d), δ = 156.0 , 154.7 , 153.1 , 149.5 , 140.4 , 140.0 , 131.0 (bs), 130.9 (q, J = 32.3 Hz), 129.1, 124.4 (q, J = 3.8 Hz), 124.2 (q, J = 3.9 Hz), 124.1 (q, J = 272.4 Hz), 119.8, 79.9, 43.8, 44.0 (bs), 40.5, 28.3.


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

Thumb ir v183

IR

IR (ATR): ν˜ = 3370, 3255, 2982, 2937, 1688, 1610, 1582, 1523, 1485, 1439, 1394, 1344, 1325, 1275, 1243, 1198, 1161, 1113, 1067, 995, 955, 938, 916, 884, 855, 804, 794, 748, 705, 670, 640, 528, 461, 419cm–1.

DOI: 10.14272/LZLOWOKZZGJPIW-UHFFFAOYSA-N/IR

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Mass/EI

MS (70 eV, EI, 100 °C) m/z (%): 436.2 (15), 376.1 (9), 293.1 (14), 272.9 (9), 187.1 (12), 174.0 (16), 159.1 (31), 127.0 (11), 97.1 (15), 83.9 (21), 58.0 (34), 43.0 (100).

– HRMS (C20H23O2F3N6): ber. 436.1835; gef. 436.1838.

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


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