3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 0 0 0 0 0 0999 V2000
-2.0883 -3.4474 1.7000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.9854 -0.1447 -0.5042 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8109 -1.2935 -2.6247 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5532 0.7974 -0.5241 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8475 0.4360 -0.5124 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3170 0.0224 -0.0193 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 -0.5874 0.6651 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5348 -2.0594 0.8350 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1028 -0.3837 -1.8154 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1997 2.1215 -0.9843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7056 -0.1746 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1552 2.6123 -2.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1340 3.1210 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5007 -1.2465 0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8093 -0.8134 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2502 -0.8125 0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0606 -1.5719 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0308 -0.2891 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0876 -1.0974 0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9205 0.7194 0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8347 -2.3862 1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0839 1.0892 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4821 -2.8158 1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2579 1.6447 1.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5847 2.3844 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7586 2.9400 1.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9220 3.3098 1.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8002 0.1457 -0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8844 -2.2200 -3.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2106 2.0553 -1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2205 1.8922 -2.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8012 3.5617 -2.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1673 2.7815 -1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8289 4.1101 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4113 2.7988 0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1071 3.2219 0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1924 -2.2060 0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9780 0.9432 -0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5791 -1.6771 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7314 -1.0634 0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8692 -2.5771 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1951 0.7118 -0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1056 -1.3055 0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7471 -3.8107 1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3645 1.3802 2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4895 2.6871 -0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2461 3.6590 2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3124 4.3180 1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1300 -0.2013 -2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1752 -1.7077 -3.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3497 -2.7482 -2.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4406 -2.9526 -3.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 28 2 0 0 0 0
3 9 1 0 0 0 0
3 29 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 15 2 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
6 38 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
7 43 1 0 0 0 0
8 16 2 0 0 0 0
8 23 1 0 0 0 0
9 28 1 0 0 0 0
9 49 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
11 14 2 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 2 0 0 0 0
18 42 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 24 2 0 0 0 0
21 23 2 0 0 0 0
22 25 2 0 0 0 0
22 28 1 0 0 0 0
23 44 1 0 0 0 0
24 26 1 0 0 0 0
24 45 1 0 0 0 0
25 27 1 0 0 0 0
25 46 1 0 0 0 0
26 27 2 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[5-chloro-2-[(5-methyl-2-propan-2-ylpyrazol-3-yl)amino]pyridin-4-yl]amino]-N-methoxybenzamide
4.2 InChl
InChI=1S/C20H23ClN6O2/c1-12(2)27-19(9-13(3)25-27)24-18-10-17(15(21)11-22-18)23-16-8-6-5-7-14(16)20(28)26-29-4/h5-12H,1-4H3,(H,26,28)(H2,22,23,24)
4.3 InChlKey
BVAHPPKGOOJSPU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN(C(=C1)NC2=NC=C(C(=C2)NC3=CC=CC=C3C(=O)NOC)Cl)C(C)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
