3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 1 0 0 0 0 0999 V2000
-1.2559 1.8336 -0.4918 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2573 0.1998 2.1805 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1932 2.0113 0.4116 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1564 -0.3476 -0.5112 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5509 1.0779 0.1450 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0879 -0.1304 -0.1752 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0956 -3.8756 0.1205 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8587 -2.5563 0.3953 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5540 -0.0817 -0.7456 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7572 0.6226 -2.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1443 0.7479 0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2307 0.9573 -2.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8043 1.7560 -1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6123 -1.6293 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1212 0.6210 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2417 -1.5043 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5015 0.7698 1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2473 -2.8528 -0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4768 -2.6455 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3868 0.4146 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4316 -3.9461 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9025 1.1562 0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6564 1.2991 1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3963 0.0670 -0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9355 1.8355 1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6755 0.6034 -0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9449 1.4876 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8828 0.4156 1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2706 1.1498 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2470 -0.0910 0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3795 1.5231 -0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3324 -0.9586 0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4649 0.6555 -0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4413 -0.5853 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1104 -1.0241 -0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4005 -0.0154 -2.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1755 1.5502 -2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0347 0.2087 1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6200 1.7029 0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7971 0.0244 -2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3516 1.5230 -3.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3290 2.7422 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8681 1.9145 -1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3064 -2.9834 -0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8424 -4.9510 -0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1362 2.0508 0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8797 1.5756 1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1981 -0.6036 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1730 -1.7889 0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3347 -3.4400 0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1399 2.5229 1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4351 0.3355 -1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9181 0.6986 1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6982 -0.4806 1.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4056 -0.3982 1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4030 2.4883 -0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3164 -1.9227 1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3283 0.9461 -1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2868 -1.2604 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 17 2 0 0 0 0
3 27 1 0 0 0 0
3 29 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 17 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 20 1 0 0 0 0
7 19 2 0 0 0 0
7 21 1 0 0 0 0
8 19 1 0 0 0 0
8 49 1 0 0 0 0
8 50 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
16 19 1 0 0 0 0
17 22 1 0 0 0 0
18 21 2 0 0 0 0
18 44 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 45 1 0 0 0 0
22 28 2 0 0 0 0
22 46 1 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
25 27 2 0 0 0 0
25 51 1 0 0 0 0
26 27 1 0 0 0 0
26 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 55 1 0 0 0 0
31 33 2 0 0 0 0
31 56 1 0 0 0 0
32 34 2 0 0 0 0
32 57 1 0 0 0 0
33 34 1 0 0 0 0
33 58 1 0 0 0 0
34 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one
4.2 InChl
InChI=1S/C26H25N5O3/c1-2-23(32)29-16-6-7-19(17-29)30-22-14-15-28-25(27)24(22)31(26(30)33)18-10-12-21(13-11-18)34-20-8-4-3-5-9-20/h2-5,8-15,19H,1,6-7,16-17H2,(H2,27,28)/t19-/m1/s1
4.3 InChlKey
KOEUOFPEZFUWRF-LJQANCHMSA-N
4.4 Canonical SMILES
C=CC(=O)N1CCCC(C1)N2C3=C(C(=NC=C3)N)N(C2=O)C4=CC=C(C=C4)OC5=CC=CC=C5
4.5 lsomeric SMILES
C=CC(=O)N1CCC[C@H](C1)N2C3=C(C(=NC=C3)N)N(C2=O)C4=CC=C(C=C4)OC5=CC=CC=C5
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
