3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
0.7672 1.3999 -0.4006 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8344 0.1072 0.4025 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8187 -0.9684 0.4678 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2475 -5.2632 -0.9878 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8587 3.2317 0.0799 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8987 1.3546 0.4733 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0932 -1.0632 -0.3209 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3041 -0.9579 -0.1151 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6655 2.6901 -0.0393 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9666 -3.9394 -1.3313 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8324 -5.3436 0.2774 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4061 -3.6450 1.8727 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9238 2.4149 -0.5632 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6886 3.7474 -0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4479 1.5221 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1974 3.5121 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6748 2.5984 0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4236 2.6541 -0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4656 0.0772 0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4932 -1.1642 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6002 1.4130 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3912 0.2728 -0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7759 0.3117 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1300 -1.9280 1.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0310 -1.9245 -0.8673 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9965 -0.9022 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3187 2.5950 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2683 -1.7575 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2265 -1.6375 -0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4043 1.5531 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3799 -3.2305 -0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7449 -1.5207 -1.8876 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8115 1.6691 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9035 -4.0794 0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4652 1.8898 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0036 1.7674 0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1776 0.9529 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8885 1.5905 1.8069 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1007 1.8855 -1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4599 4.3343 0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3683 4.3438 -1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2389 1.9698 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9590 0.5430 0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4398 3.0553 -1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7264 4.4702 -0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7439 2.4017 0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5357 3.0842 1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0804 3.2547 -1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2377 3.1936 0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8186 -2.7681 1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1289 -2.3660 1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1974 -1.2776 2.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0404 -2.3784 -0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7149 -2.7541 -1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0131 -1.2685 -1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5726 -1.8329 0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2533 -0.3132 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3220 -0.3144 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8508 3.5739 -0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8928 -1.1183 0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2082 -2.6839 -0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0962 -2.0601 -2.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7491 -1.9505 -1.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7994 -0.4824 -2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4363 -2.6647 2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7823 -4.2874 2.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9189 1.1985 -1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9129 -0.0955 -0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2661 1.0539 -0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6115 0.5744 2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4204 2.2919 2.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9717 1.7044 1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8259 3.2884 0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 21 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 19 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 35 1 0 0 0 0
5 73 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
7 22 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 23 1 0 0 0 0
8 28 2 0 0 0 0
9 27 1 0 0 0 0
9 30 2 0 0 0 0
10 31 2 0 0 0 0
11 34 2 0 0 0 0
12 34 1 0 0 0 0
12 65 1 0 0 0 0
12 66 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
20 26 1 0 0 0 0
21 22 1 0 0 0 0
21 27 2 0 0 0 0
22 23 2 0 0 0 0
23 30 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
28 31 1 0 0 0 0
29 32 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
30 33 1 0 0 0 0
31 34 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
33 36 3 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
35 38 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
38 72 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
tert-butyl (3S)-3-[[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxymethyl]piperidine-1-carboxylate
4.2 InChI
InChI=1S/C26H35N7O5/c1-7-33-21-18(36-15-16-9-8-12-32(14-16)24(34)37-25(2,3)4)13-28-17(10-11-26(5,6)35)19(21)29-23(33)20-22(27)31-38-30-20/h13,16,35H,7-9,12,14-15H2,1-6H3,(H2,27,31)/t16-/m0/s1
4.3 InChIKey
BTCJOMVRKSNEOP-INIZCTEOSA-N
4.4 Canonical SMILES
CCN1C2=C(C(=NC=C2OCC3CCCN(C3)C(=O)OC(C)(C)C)C#CC(C)(C)O)N=C1C4=NON=C4N
4.5 Isomeric SMILES
CCN1C2=C(C(=NC=C2OC[C@H]3CCCN(C3)C(=O)OC(C)(C)C)C#CC(C)(C)O)N=C1C4=NON=C4N
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)
