3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 55 0 0 0 0 0 0 0999 V2000
-0.0250 0.3957 2.5037 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3255 0.6570 3.0907 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1575 0.3049 3.3388 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2579 -1.4070 0.7946 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3202 1.6678 1.3279 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0796 -3.1983 0.7463 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4681 2.7448 1.1531 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2382 3.1452 -1.1912 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4689 0.4136 -1.2654 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7767 -1.5653 -1.0071 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7871 1.5602 -1.1023 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6095 -0.5791 -1.3815 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1997 -1.1243 1.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4160 1.6425 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0412 -2.6821 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3653 -0.6236 0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3028 -1.1012 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3277 2.7981 -0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6047 -2.2385 1.5736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4678 0.7446 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0222 -3.1935 -0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4146 1.0838 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0968 -2.4445 -0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4690 -0.2624 -0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1516 3.4318 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5410 0.2287 -0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2544 2.2607 -1.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7250 -0.7070 -1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5661 1.1409 -0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5255 -1.1342 -0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8491 0.5143 -1.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8596 0.4564 -1.6489 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2461 -2.9299 -0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4359 0.3604 0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5379 -2.4010 2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5512 -0.1441 0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8914 -4.1826 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8379 -2.8370 -1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2817 4.3618 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9722 2.5523 -2.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1457 -1.6995 -1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8034 1.8833 -0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7541 -1.8258 -0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2882 1.4707 -1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2465 -0.5620 -1.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9351 0.9665 -2.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4118 1.0023 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5615 -3.2015 -1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0865 -2.9931 -0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4388 -3.5887 -0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 5 1 0 0 0 0
1 13 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
6 15 2 0 0 0 0
6 19 1 0 0 0 0
7 25 2 0 0 0 0
8 18 1 0 0 0 0
8 27 2 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 33 1 0 0 0 0
11 29 2 0 0 0 0
12 31 2 0 0 0 0
13 19 2 0 0 0 0
14 18 2 0 0 0 0
14 20 1 0 0 0 0
15 21 1 0 0 0 0
16 17 2 0 0 0 0
16 34 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
18 25 1 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 23 2 0 0 0 0
21 37 1 0 0 0 0
22 26 1 0 0 0 0
22 27 1 0 0 0 0
23 38 1 0 0 0 0
24 28 2 0 0 0 0
24 29 1 0 0 0 0
25 39 1 0 0 0 0
26 30 2 0 0 0 0
26 31 1 0 0 0 0
27 40 1 0 0 0 0
28 41 1 0 0 0 0
29 42 1 0 0 0 0
30 43 1 0 0 0 0
31 44 1 0 0 0 0
32 45 1 0 0 0 0
32 46 1 0 0 0 0
32 47 1 0 0 0 0
33 48 1 0 0 0 0
33 49 1 0 0 0 0
33 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(1-methylpyrazol-4-yl)-1-[6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]sulfonylpyrazolo[4,3-b]pyridine
4.2 InChl
InChI=1S/C21H17N9O2S/c1-27-11-16(7-24-27)14-3-4-20-23-10-21(29(20)13-14)33(31,32)30-19-5-15(6-22-18(19)9-26-30)17-8-25-28(2)12-17/h3-13H,1-2H3
4.3 InChlKey
RYBLECYFLJXEJX-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=C(C=N1)C2=CN3C(=NC=C3S(=O)(=O)N4C5=C(C=N4)N=CC(=C5)C6=CN(N=C6)C)C=C2
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
