3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 0 0 0 0 0 0999 V2000
-0.6476 1.5754 -0.8965 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.8452 1.3710 1.2536 F 0 0 0 0 0 0 0 0 0 0 0 0
1.1101 1.1820 0.3215 F 0 0 0 0 0 0 0 0 0 0 0 0
6.8055 2.2643 -1.4672 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5980 -1.8129 -0.4203 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2807 1.4474 0.0837 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5418 -3.5839 -0.0903 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8535 -3.4283 -0.2965 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8097 -0.3056 -0.1789 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.7681 0.8643 1.0332 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8942 -0.1753 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2864 0.4726 -0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1467 -0.4232 1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1195 1.7336 -0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9596 0.8601 1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0780 -1.4390 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6678 -1.5319 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5888 -2.7170 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5629 1.7534 -0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3660 -2.8817 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4039 -0.6247 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7049 1.4252 0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6890 -1.1375 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6715 -5.0189 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2029 0.8498 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8305 2.4212 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1517 -0.0023 0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8469 -2.5094 -0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1550 -0.6752 -0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1296 0.4466 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4337 0.2235 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7398 1.7227 -0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3481 1.2763 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6542 2.7757 -0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9583 2.5525 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6834 1.0490 0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4312 0.4599 1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4005 0.7191 -1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8721 -0.2429 -1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7920 -1.1726 0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8726 -0.8228 2.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4312 2.1449 -1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5247 2.5019 -0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3856 1.6085 1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8333 0.6153 1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6044 -3.0858 0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4246 1.5534 1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1047 -5.4861 0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2736 -5.3180 -1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7249 -5.3007 -0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2569 2.3454 -0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6427 2.2479 1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4794 3.4504 0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4748 -0.1348 -0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3429 -0.7171 0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9903 -0.2730 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8010 -2.9969 -0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6041 0.6774 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7419 -0.7685 0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7483 1.9364 -1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3536 3.7676 -0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6599 3.3831 -0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 25 1 0 0 0 0
3 25 1 0 0 0 0
4 19 2 0 0 0 0
5 29 2 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 19 1 0 0 0 0
7 18 1 0 0 0 0
7 20 1 0 0 0 0
7 24 1 0 0 0 0
8 20 2 0 0 0 0
8 28 1 0 0 0 0
9 23 1 0 0 0 0
9 29 1 0 0 0 0
9 58 1 0 0 0 0
10 36 3 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 20 1 0 0 0 0
17 21 2 0 0 0 0
18 46 1 0 0 0 0
19 22 1 0 0 0 0
21 23 1 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
22 27 1 0 0 0 0
22 47 1 0 0 0 0
23 28 2 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
31 33 2 0 0 0 0
31 59 1 0 0 0 0
32 34 1 0 0 0 0
32 60 1 0 0 0 0
33 35 1 0 0 0 0
33 36 1 0 0 0 0
34 35 2 0 0 0 0
34 61 1 0 0 0 0
35 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-cyano-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide
4.2 InChl
InChI=1S/C26H26F3N5O2/c1-15(2)25(36)34-9-7-17(8-10-34)19-14-33(3)23-21(19)22(26(27,28)29)20(13-31-23)32-24(35)18-6-4-5-16(11-18)12-30/h4-6,11,13-15,17H,7-10H2,1-3H3,(H,32,35)
4.3 InChlKey
BIHPJIJLDNUDGH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C(=O)N1CCC(CC1)C2=CN(C3=NC=C(C(=C23)C(F)(F)F)NC(=O)C4=CC=CC(=C4)C#N)C
4.5 lsomeric SMILES
-
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
