3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
57 59 0 0 0 0 0 0 0999 V2000
-4.2183 2.5421 -0.4415 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4579 2.5788 -0.1785 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3580 -0.4312 -1.6668 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0147 0.2955 0.1512 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2497 1.4508 1.3827 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3651 -2.2440 0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7032 0.1191 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1057 -0.9689 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2133 0.1741 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4982 -1.0023 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4281 0.2411 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5286 -2.1676 1.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3518 -2.6521 -0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3467 -3.4479 0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5355 1.3841 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2133 0.6207 -1.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4628 0.9809 0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2249 -1.3376 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1431 1.4174 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8020 1.4129 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2210 1.0831 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9353 0.1336 -0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3827 -0.0998 -0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9209 1.6633 1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9996 0.5763 0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1127 -0.9777 -1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3584 0.3583 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4671 -1.1843 -1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0882 -0.5188 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0229 -1.9324 0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3787 -1.5658 1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1498 -1.7950 2.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1958 -3.1731 2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8663 -2.6934 -1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5112 -2.0062 -0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0528 -3.6535 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0274 -3.3397 1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9180 -3.6277 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7883 -4.3745 0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0565 1.6912 -1.6929 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.7094 0.0871 -2.3494 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.2900 0.4420 -1.6426 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.5474 0.8380 0.8416 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.1517 0.6996 1.9256 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.2706 2.0517 0.7991 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.3203 -1.3601 -0.0268 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.8650 -2.0188 -0.7339 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.9834 -1.7396 1.0383 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.6793 2.3850 -0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4836 -0.5633 0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5876 3.2778 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4774 2.3630 1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6888 1.9378 2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6476 -1.5051 -2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8581 0.8683 1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0406 -1.8654 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1435 -0.6837 0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 51 1 0 0 0 0
2 20 2 0 0 0 0
3 22 2 0 0 0 0
4 11 1 0 0 0 0
4 20 1 0 0 0 0
4 50 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
5 53 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
9 15 2 0 0 0 0
10 30 1 0 0 0 0
11 19 2 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 19 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 24 2 0 0 0 0
22 23 1 0 0 0 0
23 25 1 0 0 0 0
23 26 2 0 0 0 0
24 52 1 0 0 0 0
25 27 2 0 0 0 0
26 28 1 0 0 0 0
26 54 1 0 0 0 0
27 29 1 0 0 0 0
27 55 1 0 0 0 0
28 29 2 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
M ISO 8 40 2 41 2 42 2 43 2 44 2 45 2 46 2 47 2
M ISO 1 48 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N-[2-tert-butyl-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide
4.2 InChI
InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)/i4D3,5D3,6D3
4.3 InChIKey
PURKAOJPTOLRMP-ASMGOKTBSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC(=C(C=C1NC(=O)C2=CNC3=CC=CC=C3C2=O)O)C(C)(C)C
4.5 Isomeric SMILES
[2H]C([2H])([2H])C(C1=C(C=C(C(=C1)C(C)(C)C)NC(=O)C2=CNC3=CC=CC=C3C2=O)O)(C([2H])([2H])[2H])C([2H])([2H])[2H]
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
