3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 0 0 0 0 0 0999 V2000
5.3833 -1.3316 -2.7371 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7503 -1.3616 0.3155 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3750 2.8975 -1.7899 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9100 1.9042 1.5219 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9529 1.9931 0.6790 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9023 -2.5596 0.4824 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4480 -3.2813 2.2259 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8194 0.3038 -1.9175 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4572 3.0626 2.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0258 3.5418 2.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1179 4.3913 1.7448 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0748 0.4616 -0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0066 0.7751 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3081 0.6801 1.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4786 0.1030 -2.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0271 -0.6517 -0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0060 -0.0849 0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5839 -0.2662 -3.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0423 -0.9750 -1.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6852 -2.0010 0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5876 -1.9602 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8926 -2.6810 2.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6111 -2.6105 1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5639 2.1034 -0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1970 -3.2992 2.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8831 0.6498 -1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5432 -1.6021 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2223 -0.2552 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8459 2.6555 0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0972 2.4096 -1.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5015 -1.9971 -1.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1050 -1.0142 -2.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9498 3.0811 3.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4364 3.8663 3.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6541 3.0663 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1717 4.4814 0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3930 5.2897 2.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6800 1.3704 -1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4567 0.4777 2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8868 0.9374 -2.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8014 -0.7541 -2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5441 -0.3583 0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4538 -1.5597 -0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1440 -0.6041 -4.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2235 0.5958 -3.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7145 -0.1285 -1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6589 -1.8258 -1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7358 -1.4517 -0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8742 -2.7304 2.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0881 -3.8427 3.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5448 -3.2274 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4941 0.0822 0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6776 3.7381 0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2168 2.1875 1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8950 2.4925 0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8972 3.4868 -1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8953 2.0871 -2.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3810 1.9087 -0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7750 -3.0393 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1254 3.8310 -1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8587 -1.2699 -2.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 17 1 0 0 0 0
2 20 1 0 0 0 0
3 24 1 0 0 0 0
3 60 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
5 13 2 0 0 0 0
6 23 1 0 0 0 0
6 27 1 0 0 0 0
6 51 1 0 0 0 0
7 23 2 0 0 0 0
7 25 1 0 0 0 0
8 26 2 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
13 17 1 0 0 0 0
14 17 2 0 0 0 0
14 39 1 0 0 0 0
15 18 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
22 25 2 0 0 0 0
22 49 1 0 0 0 0
24 26 1 0 0 0 0
24 29 1 0 0 0 0
24 30 1 0 0 0 0
25 50 1 0 0 0 0
26 28 1 0 0 0 0
27 28 2 0 0 0 0
27 31 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 32 2 0 0 0 0
31 59 1 0 0 0 0
32 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxypyridin-2-yl]amino]pyridin-2-yl]propan-2-ol
4.2 InChl
InChI=1S/C24H29N5O3/c1-24(2,30)21-13-17(5-9-25-21)27-22-14-19(6-10-26-22)32-20-15-29(18-3-4-18)28-23(20)16-7-11-31-12-8-16/h5-6,9-10,13-16,18,30H,3-4,7-8,11-12H2,1-2H3,(H,25,26,27)
4.3 InChlKey
PNPFMWIDAKQFPY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=NC=CC(=C1)NC2=NC=CC(=C2)OC3=CN(N=C3C4CCOCC4)C5CC5)O
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
